<?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">2025-08-17T12:02:22.000</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"
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                        z3="9.74184224"
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                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <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="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
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                        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="6.21472719"
                        xFract="0.49619711"
                        y3="1.88266681"
                        yFract="0.2098792"
                        z3="8.85490853"
                        zFract="0.39642838"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 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 a8" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a6" 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 a17" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 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 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" 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 a14" order="S"/>
                  <bond atomRefs2="a12 a41" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a42" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a65" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a65" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a65" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" 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 a28" order="S"/>
                  <bond atomRefs2="a21 a27" 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 a29" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" 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 a30" order="S"/>
                  <bond atomRefs2="a28 a31" 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 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 a45" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 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 a66" 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="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 cmlx:templateRef="forces" id="forces">
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.07675"
                           xFract="0.06957372"
                           y3="0.62145"
                           yFract="0.06927908"
                           z3="5.38295"
                           zFract="0.24965902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35497"
                           xFract="0.06940561"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53585"
                           zFract="0.24945877"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64496"
                           xFract="0.31788241"
                           y3="0.62048"
                           yFract="0.06917095"
                           z3="5.53627"
                           zFract="0.24947902"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92352"
                           xFract="0.31775993"
                           y3="2.84831"
                           yFract="0.31752885"
                           z3="5.69245"
                           zFract="0.24943282"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18352"
                           xFract="0.1410231"
                           y3="1.26138"
                           yFract="0.14061831"
                           z3="7.58548"
                           zFract="0.34924506"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51213"
                           xFract="0.1409569"
                           y3="3.57532"
                           yFract="0.39857573"
                           z3="7.74812"
                           zFract="0.34921521"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85025"
                           xFract="0.39875578"
                           y3="1.2622"
                           yFract="0.14070972"
                           z3="7.74929"
                           zFract="0.34927238"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13254"
                           xFract="0.3958358"
                           y3="3.5469"
                           yFract="0.39540748"
                           z3="7.83805"
                           zFract="0.34594162"/>
                     <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="3.63335"
                           xFract="0.06927573"
                           y3="5.07716"
                           yFract="0.56600046"
                           z3="5.69769"
                           zFract="0.24968026"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92036"
                           xFract="0.06786933"
                           y3="7.34282"
                           yFract="0.81857565"
                           z3="5.82284"
                           zFract="0.24808344"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21894"
                           xFract="0.31803554"
                           y3="5.09832"
                           yFract="0.56835938"
                           z3="5.82881"
                           zFract="0.24836642"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50836"
                           xFract="0.31817263"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.98781"
                           zFract="0.24839808"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80767"
                           xFract="0.14337206"
                           y3="5.78701"
                           yFract="0.64513436"
                           z3="7.85458"
                           zFract="0.3468027"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07975"
                           xFract="0.14339619"
                           y3="8.00092"
                           yFract="0.89194046"
                           z3="8.01066"
                           zFract="0.34679373"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3857"
                           xFract="0.39354903"
                           y3="5.76949"
                           yFract="0.64318123"
                           z3="8.02195"
                           zFract="0.34728445"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67561"
                           xFract="0.39550438"
                           y3="7.97966"
                           yFract="0.8895704"
                           z3="8.15264"
                           zFract="0.34603315"/>
                     <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="6.21344"
                           xFract="0.56622719"
                           y3="0.61933"
                           yFract="0.06904275"
                           z3="5.69803"
                           zFract="0.24969648"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5200"
                           xFract="0.56860696"
                           y3="2.85084"
                           yFract="0.31781089"
                           z3="5.82883"
                           zFract="0.24836668"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81911"
                           xFract="0.81878887"
                           y3="0.60698"
                           yFract="0.06766597"
                           z3="5.82295"
                           zFract="0.24808834"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10667"
                           xFract="0.81859845"
                           y3="2.8517"
                           yFract="0.31790677"
                           z3="5.98777"
                           zFract="0.24839533"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41473"
                           xFract="0.64551331"
                           y3="1.28267"
                           yFract="0.14299171"
                           z3="7.85491"
                           zFract="0.3468183"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6841"
                           xFract="0.64362399"
                           y3="3.52632"
                           yFract="0.39311323"
                           z3="8.02183"
                           zFract="0.34727858"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96831"
                           xFract="0.89234449"
                           y3="1.28284"
                           yFract="0.14301067"
                           z3="8.01065"
                           zFract="0.3467927"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24227"
                           xFract="0.88989541"
                           y3="3.54456"
                           yFract="0.39514662"
                           z3="8.15248"
                           zFract="0.34602658"/>
                     <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="8.80779"
                           xFract="0.56839436"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.99357"
                           zFract="0.2486679"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0979"
                           xFract="0.5685143"
                           y3="7.33993"
                           yFract="0.81825347"
                           z3="6.14725"
                           zFract="0.24844422"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39567"
                           xFract="0.81848393"
                           y3="5.09756"
                           yFract="0.56827465"
                           z3="6.1472"
                           zFract="0.24844213"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68618"
                           xFract="0.81863365"
                           y3="7.34129"
                           yFract="0.81840508"
                           z3="6.29829"
                           zFract="0.24809491"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9702"
                           xFract="0.64343183"
                           y3="5.76853"
                           yFract="0.64307421"
                           z3="8.18204"
                           zFract="0.34737662"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26995"
                           xFract="0.64519885"
                           y3="7.99922"
                           yFract="0.89175095"
                           z3="8.3304"
                           zFract="0.34689579"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55136"
                           xFract="0.89202496"
                           y3="5.78498"
                           yFract="0.64490805"
                           z3="8.32995"
                           zFract="0.34687508"/>
                     <atom elementType="Cu"
                           id="a64"
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                           xFract="0.89355936"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="7.7481"
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                           yFract="0.14071418"
                           z3="7.75176"
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                           yFract="0.3951901"
                           z3="7.84129"
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                           yFract="0.91843362"
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                           yFract="0.5682936"
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                     <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.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06960153"
                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.06939498"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64545"
                           xFract="0.31791756"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.53733"
                           zFract="0.24952721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18384"
                           xFract="0.14104237"
                           y3="1.26159"
                           yFract="0.14064172"
                           z3="7.58575"
                           zFract="0.34925651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51157"
                           xFract="0.140885"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8519"
                           xFract="0.39891305"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75176"
                           zFract="0.34938401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13267"
                           xFract="0.39595666"
                           y3="3.54495"
                           yFract="0.3951901"
                           z3="7.84129"
                           zFract="0.34609726"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69807"
                           zFract="0.24969787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9206"
                           xFract="0.06789864"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82269"
                           zFract="0.24807586"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31807314"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82987"
                           zFract="0.24841724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50811"
                           xFract="0.31814291"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.98788"
                           zFract="0.24840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80736"
                           xFract="0.1435459"
                           y3="5.78334"
                           yFract="0.64472522"
                           z3="7.84758"
                           zFract="0.34647967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08229"
                           xFract="0.14342682"
                           y3="8.00479"
                           yFract="0.89237189"
                           z3="7.99998"
                           zFract="0.34627638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38648"
                           xFract="0.39374105"
                           y3="5.76739"
                           yFract="0.64294712"
                           z3="8.01602"
                           zFract="0.34700611"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67671"
                           xFract="0.39551964"
                           y3="7.9813"
                           yFract="0.88975323"
                           z3="8.14963"
                           zFract="0.34588531"/>
                     <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="6.21355"
                           xFract="0.56626225"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69662"
                           zFract="0.24963041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52056"
                           xFract="0.56864444"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.82739"
                           zFract="0.24829667"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81868005"
                           y3="0.60746"
                           yFract="0.06771948"
                           z3="5.82417"
                           zFract="0.24814751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10635"
                           xFract="0.81857641"
                           y3="2.85154"
                           yFract="0.31788893"
                           z3="5.98832"
                           zFract="0.24842246"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41459"
                           xFract="0.64550478"
                           y3="1.28258"
                           yFract="0.14298168"
                           z3="7.85752"
                           zFract="0.34694191"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68449"
                           xFract="0.64364892"
                           y3="3.52655"
                           yFract="0.39313887"
                           z3="8.02109"
                           zFract="0.34724218"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96856"
                           xFract="0.89233367"
                           y3="1.28347"
                           yFract="0.1430809"
                           z3="8.0101"
                           zFract="0.346765"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24336"
                           xFract="0.89011517"
                           y3="3.5425"
                           yFract="0.39491697"
                           z3="8.14974"
                           zFract="0.34589769"/>
                     <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="8.80766"
                           xFract="0.56838679"
                           y3="5.09627"
                           yFract="0.56813084"
                           z3="5.99412"
                           zFract="0.24869436"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09795"
                           xFract="0.56852079"
                           y3="7.3399"
                           yFract="0.81825012"
                           z3="6.14782"
                           zFract="0.248471"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3957"
                           xFract="0.81848738"
                           y3="5.09755"
                           yFract="0.56827354"
                           z3="6.14736"
                           zFract="0.24844961"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68616"
                           xFract="0.81861672"
                           y3="7.34156"
                           yFract="0.81843518"
                           z3="6.29884"
                           zFract="0.24812044"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96925"
                           xFract="0.64331001"
                           y3="5.76907"
                           yFract="0.64313441"
                           z3="8.17362"
                           zFract="0.34698146"/>
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                           id="a62"
                           x3="11.26997"
                           xFract="0.64518302"
                           y3="7.99954"
                           yFract="0.89178662"
                           z3="8.32807"
                           zFract="0.34678534"/>
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                           id="a63"
                           x3="12.55287"
                           xFract="0.89219481"
                           y3="5.78455"
                           yFract="0.64486012"
                           z3="8.32614"
                           zFract="0.3466918"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84421"
                           xFract="0.89324051"
                           y3="8.01359"
                           yFract="0.89335291"
                           z3="8.48451"
                           zFract="0.34670996"/>
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                           id="a65"
                           x3="3.38452"
                           xFract="0.21776619"
                           y3="1.97001"
                           yFract="0.2196162"
                           z3="9.74443"
                           zFract="0.44638968"/>
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                           x3="6.2153"
                           xFract="0.4961629"
                           y3="1.88428"
                           yFract="0.21005904"
                           z3="8.85143"
                           zFract="0.39626002"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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"/>
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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"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" 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"/>
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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>
                  </property>
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               <molecule id="calculation.position.5">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06960153"
                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.06939498"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64545"
                           xFract="0.31791756"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.53733"
                           zFract="0.24952721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18384"
                           xFract="0.14104237"
                           y3="1.26159"
                           yFract="0.14064172"
                           z3="7.58575"
                           zFract="0.34925651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51157"
                           xFract="0.140885"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8519"
                           xFract="0.39891305"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75176"
                           zFract="0.34938401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13267"
                           xFract="0.39595666"
                           y3="3.54495"
                           yFract="0.3951901"
                           z3="7.84129"
                           zFract="0.34609726"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69807"
                           zFract="0.24969787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9206"
                           xFract="0.06789864"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82269"
                           zFract="0.24807586"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31807314"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82987"
                           zFract="0.24841724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50811"
                           xFract="0.31814291"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.98788"
                           zFract="0.24840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80736"
                           xFract="0.1435459"
                           y3="5.78334"
                           yFract="0.64472522"
                           z3="7.84758"
                           zFract="0.34647967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08229"
                           xFract="0.14342682"
                           y3="8.00479"
                           yFract="0.89237189"
                           z3="7.99998"
                           zFract="0.34627638"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38648"
                           xFract="0.39374105"
                           y3="5.76739"
                           yFract="0.64294712"
                           z3="8.01602"
                           zFract="0.34700611"/>
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                           id="a32"
                           x3="8.67671"
                           xFract="0.39551964"
                           y3="7.9813"
                           yFract="0.88975323"
                           z3="8.14963"
                           zFract="0.34588531"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21355"
                           xFract="0.56626225"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69662"
                           zFract="0.24963041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52056"
                           xFract="0.56864444"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.82739"
                           zFract="0.24829667"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81868005"
                           y3="0.60746"
                           yFract="0.06771948"
                           z3="5.82417"
                           zFract="0.24814751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10635"
                           xFract="0.81857641"
                           y3="2.85154"
                           yFract="0.31788893"
                           z3="5.98832"
                           zFract="0.24842246"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.64550478"
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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"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a66" 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="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.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06960153"
                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.06939498"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64545"
                           xFract="0.31791756"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.53733"
                           zFract="0.24952721"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18384"
                           xFract="0.14104237"
                           y3="1.26159"
                           yFract="0.14064172"
                           z3="7.58575"
                           zFract="0.34925651"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51157"
                           xFract="0.140885"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921535"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8519"
                           xFract="0.39891305"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75176"
                           zFract="0.34938401"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13267"
                           xFract="0.39595721"
                           y3="3.54494"
                           yFract="0.39518898"
                           z3="7.84129"
                           zFract="0.34609728"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69807"
                           zFract="0.24969787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9206"
                           xFract="0.06789864"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82268"
                           zFract="0.24807539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31807314"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82987"
                           zFract="0.24841724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50811"
                           xFract="0.31814291"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.98788"
                           zFract="0.24840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80736"
                           xFract="0.1435459"
                           y3="5.78334"
                           yFract="0.64472522"
                           z3="7.84757"
                           zFract="0.3464792"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08229"
                           xFract="0.14342626"
                           y3="8.0048"
                           yFract="0.892373"
                           z3="7.99997"
                           zFract="0.34627589"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38648"
                           xFract="0.3937416"
                           y3="5.76738"
                           yFract="0.64294601"
                           z3="8.01601"
                           zFract="0.34700565"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67671"
                           xFract="0.39551964"
                           y3="7.9813"
                           yFract="0.88975323"
                           z3="8.14963"
                           zFract="0.34588531"/>
                     <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="6.21355"
                           xFract="0.56626225"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69662"
                           zFract="0.24963041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52057"
                           xFract="0.5686454"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.82739"
                           zFract="0.24829664"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81826"
                           xFract="0.81868005"
                           y3="0.60746"
                           yFract="0.06771948"
                           z3="5.82417"
                           zFract="0.24814751"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10635"
                           xFract="0.81857641"
                           y3="2.85154"
                           yFract="0.31788893"
                           z3="5.98832"
                           zFract="0.24842246"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41459"
                           xFract="0.64550478"
                           y3="1.28258"
                           yFract="0.14298168"
                           z3="7.85752"
                           zFract="0.34694191"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6845"
                           xFract="0.64364988"
                           y3="3.52655"
                           yFract="0.39313887"
                           z3="8.02109"
                           zFract="0.34724215"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96856"
                           xFract="0.89233367"
                           y3="1.28347"
                           yFract="0.1430809"
                           z3="8.0101"
                           zFract="0.346765"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24336"
                           xFract="0.89011517"
                           y3="3.5425"
                           yFract="0.39491697"
                           z3="8.14973"
                           zFract="0.34589722"/>
                     <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="8.80766"
                           xFract="0.56838679"
                           y3="5.09627"
                           yFract="0.56813084"
                           z3="5.99412"
                           zFract="0.24869436"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09795"
                           xFract="0.56852079"
                           y3="7.3399"
                           yFract="0.81825012"
                           z3="6.14782"
                           zFract="0.248471"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3957"
                           xFract="0.81848738"
                           y3="5.09755"
                           yFract="0.56827354"
                           z3="6.14736"
                           zFract="0.24844961"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68616"
                           xFract="0.81861672"
                           y3="7.34156"
                           yFract="0.81843518"
                           z3="6.29884"
                           zFract="0.24812044"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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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                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
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                           xFract="0.06939498"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947653"/>
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                           xFract="0.31791852"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.53733"
                           zFract="0.24952719"/>
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                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
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                           y3="1.2616"
                           yFract="0.14064284"
                           z3="7.58575"
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                           xFract="0.14088403"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921538"/>
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                           xFract="0.39891305"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75176"
                           zFract="0.34938401"/>
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                           xFract="0.39595721"
                           y3="3.54494"
                           yFract="0.39518898"
                           z3="7.8413"
                           zFract="0.34609775"/>
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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"
                           zFract="0.05000381"/>
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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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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="5.07729"
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                           z3="5.69807"
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06960153"
                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35486"
                           xFract="0.06939498"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947653"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64546"
                           xFract="0.31791852"
                           y3="0.6207"
                           yFract="0.06919547"
                           z3="5.53733"
                           zFract="0.24952719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18384"
                           xFract="0.14104182"
                           y3="1.2616"
                           yFract="0.14064284"
                           z3="7.58575"
                           zFract="0.3492565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.14088403"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85191"
                           xFract="0.39891402"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75177"
                           zFract="0.34938446"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13268"
                           xFract="0.39595873"
                           y3="3.54493"
                           yFract="0.39518787"
                           z3="7.84131"
                           zFract="0.34609821"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69807"
                           zFract="0.24969787"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9206"
                           xFract="0.06789864"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82268"
                           zFract="0.24807539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31807314"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82987"
                           zFract="0.24841724"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50811"
                           xFract="0.31814291"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.98788"
                           zFract="0.24840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80736"
                           xFract="0.14354701"
                           y3="5.78332"
                           yFract="0.644723"
                           z3="7.84754"
                           zFract="0.34647782"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0823"
                           xFract="0.14342667"
                           y3="8.00481"
                           yFract="0.89237412"
                           z3="7.99992"
                           zFract="0.34627349"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38649"
                           xFract="0.39374312"
                           y3="5.76737"
                           yFract="0.64294489"
                           z3="8.01598"
                           zFract="0.34700422"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67671"
                           xFract="0.39551908"
                           y3="7.98131"
                           yFract="0.88975434"
                           z3="8.14961"
                           zFract="0.34588436"/>
                     <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="6.21355"
                           xFract="0.56626225"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69662"
                           zFract="0.24963041"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52057"
                           xFract="0.5686454"
                           y3="2.85114"
                           yFract="0.31784434"
                           z3="5.82738"
                           zFract="0.24829617"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81825"
                           xFract="0.81867853"
                           y3="0.60747"
                           yFract="0.0677206"
                           z3="5.82418"
                           zFract="0.24814799"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10635"
                           xFract="0.81857641"
                           y3="2.85154"
                           yFract="0.31788893"
                           z3="5.98833"
                           zFract="0.24842293"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41459"
                           xFract="0.64550478"
                           y3="1.28258"
                           yFract="0.14298168"
                           z3="7.85753"
                           zFract="0.34694238"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6845"
                           xFract="0.64364988"
                           y3="3.52655"
                           yFract="0.39313887"
                           z3="8.02109"
                           zFract="0.34724215"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96856"
                           xFract="0.89233367"
                           y3="1.28347"
                           yFract="0.1430809"
                           z3="8.01009"
                           zFract="0.34676453"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24336"
                           xFract="0.89011572"
                           y3="3.54249"
                           yFract="0.39491586"
                           z3="8.14972"
                           zFract="0.34589676"/>
                     <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="8.80766"
                           xFract="0.56838679"
                           y3="5.09627"
                           yFract="0.56813084"
                           z3="5.99412"
                           zFract="0.24869436"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09795"
                           xFract="0.56852079"
                           y3="7.3399"
                           yFract="0.81825012"
                           z3="6.14782"
                           zFract="0.248471"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3957"
                           xFract="0.81848738"
                           y3="5.09755"
                           yFract="0.56827354"
                           z3="6.14736"
                           zFract="0.24844961"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68616"
                           xFract="0.81861672"
                           y3="7.34156"
                           yFract="0.81843518"
                           z3="6.29885"
                           zFract="0.24812092"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96924"
                           xFract="0.64330904"
                           y3="5.76907"
                           yFract="0.64313441"
                           z3="8.17357"
                           zFract="0.34697913"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26997"
                           xFract="0.64518302"
                           y3="7.99954"
                           yFract="0.89178662"
                           z3="8.32805"
                           zFract="0.3467844"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55288"
                           xFract="0.89219577"
                           y3="5.78455"
                           yFract="0.64486012"
                           z3="8.32612"
                           zFract="0.34669083"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84419"
                           xFract="0.89323747"
                           y3="8.01361"
                           yFract="0.89335514"
                           z3="8.48445"
                           zFract="0.34670715"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38449"
                           xFract="0.21776329"
                           y3="1.97001"
                           yFract="0.2196162"
                           z3="9.74444"
                           zFract="0.44639023"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.2153"
                           xFract="0.49616235"
                           y3="1.88429"
                           yFract="0.21006015"
                           z3="8.85141"
                           zFract="0.39625906"/>
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                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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"/>
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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"/>
                     <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"/>
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                     <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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07694"
                           xFract="0.06960153"
                           y3="0.62128"
                           yFract="0.06926013"
                           z3="5.38305"
                           zFract="0.24966347"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35485"
                           xFract="0.06939401"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53622"
                           zFract="0.24947656"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64546"
                           xFract="0.31791797"
                           y3="0.62071"
                           yFract="0.06919659"
                           z3="5.53734"
                           zFract="0.24952764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92334"
                           xFract="0.31773309"
                           y3="2.84848"
                           yFract="0.3175478"
                           z3="5.6919"
                           zFract="0.24940712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18384"
                           xFract="0.14104182"
                           y3="1.2616"
                           yFract="0.14064284"
                           z3="7.58576"
                           zFract="0.34925697"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51156"
                           xFract="0.14088403"
                           y3="3.57564"
                           yFract="0.39861141"
                           z3="7.7481"
                           zFract="0.34921538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85192"
                           xFract="0.39891499"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75179"
                           zFract="0.34938537"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13268"
                           xFract="0.39595929"
                           y3="3.54492"
                           yFract="0.39518675"
                           z3="7.84133"
                           zFract="0.34609917"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69808"
                           zFract="0.24969834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9206"
                           xFract="0.06789864"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82268"
                           zFract="0.24807539"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.31807314"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="5.82988"
                           zFract="0.24841771"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50811"
                           xFract="0.31814291"
                           y3="7.34048"
                           yFract="0.81831478"
                           z3="5.98788"
                           zFract="0.24840194"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80735"
                           xFract="0.14354715"
                           y3="5.7833"
                           yFract="0.64472077"
                           z3="7.84749"
                           zFract="0.34647552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08232"
                           xFract="0.14342694"
                           y3="8.00484"
                           yFract="0.89237746"
                           z3="7.99985"
                           zFract="0.34627008"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38649"
                           xFract="0.39374368"
                           y3="5.76736"
                           yFract="0.64294378"
                           z3="8.01595"
                           zFract="0.34700283"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67672"
                           xFract="0.39551949"
                           y3="7.98132"
                           yFract="0.88975546"
                           z3="8.14959"
                           zFract="0.34588337"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21355"
                           xFract="0.56626225"
                           y3="0.61889"
                           yFract="0.06899369"
                           z3="5.69661"
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                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a66" 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="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.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07695"
                           xFract="0.06960305"
                           y3="0.62127"
                           yFract="0.06925902"
                           z3="5.38306"
                           zFract="0.24966393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35485"
                           xFract="0.06939401"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53624"
                           zFract="0.2494775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64548"
                           xFract="0.3179199"
                           y3="0.62071"
                           yFract="0.06919659"
                           z3="5.53738"
                           zFract="0.24952947"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92333"
                           xFract="0.31773157"
                           y3="2.84849"
                           yFract="0.31754892"
                           z3="5.69187"
                           zFract="0.24940572"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18385"
                           xFract="0.14104223"
                           y3="1.26161"
                           yFract="0.14064395"
                           z3="7.58577"
                           zFract="0.3492574"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51154"
                           xFract="0.14088155"
                           y3="3.57565"
                           yFract="0.39861252"
                           z3="7.7481"
                           zFract="0.34921542"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85199"
                           xFract="0.39892175"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75189"
                           zFract="0.34938988"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13268"
                           xFract="0.39596373"
                           y3="3.54484"
                           yFract="0.39517783"
                           z3="7.84145"
                           zFract="0.34610496"/>
                     <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="3.63338"
                           xFract="0.06927141"
                           y3="5.07729"
                           yFract="0.56601496"
                           z3="5.69809"
                           zFract="0.24969881"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92061"
                           xFract="0.0678996"
                           y3="7.34271"
                           yFract="0.81856338"
                           z3="5.82268"
                           zFract="0.24807536"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21899"
                           xFract="0.3180748"
                           y3="5.0977"
                           yFract="0.56829026"
                           z3="5.82992"
                           zFract="0.24841965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5081"
                           xFract="0.31814139"
                           y3="7.34049"
                           yFract="0.8183159"
                           z3="5.98788"
                           zFract="0.24840195"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80734"
                           xFract="0.14355451"
                           y3="5.78315"
                           yFract="0.64470404"
                           z3="7.84722"
                           zFract="0.34646307"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08242"
                           xFract="0.14342828"
                           y3="8.00499"
                           yFract="0.89239418"
                           z3="7.99943"
                           zFract="0.34624974"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38652"
                           xFract="0.39375102"
                           y3="5.76728"
                           yFract="0.64293486"
                           z3="8.01571"
                           zFract="0.34699156"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67676"
                           xFract="0.39552003"
                           y3="7.98138"
                           yFract="0.88976215"
                           z3="8.14948"
                           zFract="0.34587796"/>
                     <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="6.21356"
                           xFract="0.56626433"
                           y3="0.61887"
                           yFract="0.06899147"
                           z3="5.69655"
                           zFract="0.24962712"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52059"
                           xFract="0.56864623"
                           y3="2.85116"
                           yFract="0.31784657"
                           z3="5.82732"
                           zFract="0.24829325"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81822"
                           xFract="0.81867452"
                           y3="0.60749"
                           yFract="0.06772283"
                           z3="5.82423"
                           zFract="0.2481504"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10634"
                           xFract="0.81857599"
                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.98835"
                           zFract="0.24842392"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41458"
                           xFract="0.64550381"
                           y3="1.28258"
                           yFract="0.14298168"
                           z3="7.85765"
                           zFract="0.34694807"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68452"
                           xFract="0.64365126"
                           y3="3.52656"
                           yFract="0.39313998"
                           z3="8.02105"
                           zFract="0.34724019"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96857"
                           xFract="0.89233297"
                           y3="1.2835"
                           yFract="0.14308424"
                           z3="8.01007"
                           zFract="0.3467635"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24341"
                           xFract="0.89012555"
                           y3="3.5424"
                           yFract="0.39490582"
                           z3="8.14959"
                           zFract="0.34589064"/>
                     <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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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="HBrCu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
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               <molecule id="calculation.position.13">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62126"
                           yFract="0.0692579"
                           z3="5.38306"
                           zFract="0.24966392"/>
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                           xFract="0.06939304"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53625"
                           zFract="0.249478"/>
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                           x3="3.6455"
                           xFract="0.31792072"
                           y3="0.62073"
                           yFract="0.06919882"
                           z3="5.53744"
                           zFract="0.24953221"/>
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                           id="a12"
                           x3="4.92332"
                           xFract="0.31773005"
                           y3="2.8485"
                           yFract="0.31755003"
                           z3="5.69185"
                           zFract="0.24940479"/>
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                           x3="2.18387"
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                           y3="1.26162"
                           yFract="0.14064507"
                           z3="7.58578"
                           zFract="0.34925779"/>
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                           x3="3.51151"
                           xFract="0.14087754"
                           y3="3.57567"
                           yFract="0.39861475"
                           z3="7.7481"
                           zFract="0.34921547"/>
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                           x3="4.85207"
                           xFract="0.39892948"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75201"
                           zFract="0.34939531"/>
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                           xFract="0.39597025"
                           y3="3.54474"
                           yFract="0.39516668"
                           z3="7.84162"
                           zFract="0.34611311"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                     <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.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07698"
                           xFract="0.06960762"
                           y3="0.62124"
                           yFract="0.06925567"
                           z3="5.38307"
                           zFract="0.24966437"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35483"
                           xFract="0.06939208"
                           y3="2.84951"
                           yFract="0.31766263"
                           z3="5.53629"
                           zFract="0.24947992"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64556"
                           xFract="0.31792541"
                           y3="0.62075"
                           yFract="0.06920105"
                           z3="5.53755"
                           zFract="0.24953719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9233"
                           xFract="0.317727"
                           y3="2.84852"
                           yFract="0.31755226"
                           z3="5.69179"
                           zFract="0.24940198"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1839"
                           xFract="0.1410454"
                           y3="1.26164"
                           yFract="0.1406473"
                           z3="7.58581"
                           zFract="0.34925909"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51145"
                           xFract="0.14087007"
                           y3="3.5757"
                           yFract="0.3986181"
                           z3="7.7481"
                           zFract="0.3492156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85224"
                           xFract="0.39894592"
                           y3="1.26224"
                           yFract="0.14071418"
                           z3="7.75227"
                           zFract="0.34940708"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1327"
                           xFract="0.39598232"
                           y3="3.54454"
                           yFract="0.39514439"
                           z3="7.84196"
                           zFract="0.34612945"/>
                     <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="3.63338"
                           xFract="0.0692703"
                           y3="5.07731"
                           yFract="0.56601719"
                           z3="5.69815"
                           zFract="0.24970161"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92065"
                           xFract="0.06790458"
                           y3="7.34269"
                           yFract="0.81856115"
                           z3="5.82265"
                           zFract="0.24807387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2190"
                           xFract="0.31808077"
                           y3="5.09761"
                           yFract="0.56828022"
                           z3="5.83009"
                           zFract="0.24842779"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50806"
                           xFract="0.31813697"
                           y3="7.3405"
                           yFract="0.81831701"
                           z3="5.9879"
                           zFract="0.24840299"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80729"
                           xFract="0.14358133"
                           y3="5.78258"
                           yFract="0.6446405"
                           z3="7.84613"
                           zFract="0.34641278"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08282"
                           xFract="0.14343362"
                           y3="8.00559"
                           yFract="0.89246107"
                           z3="7.99776"
                           zFract="0.34616884"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38664"
                           xFract="0.39378095"
                           y3="5.76695"
                           yFract="0.64289807"
                           z3="8.01479"
                           zFract="0.34694839"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67693"
                           xFract="0.39552202"
                           y3="7.98164"
                           yFract="0.88979113"
                           z3="8.14901"
                           zFract="0.34585488"/>
                     <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="6.21357"
                           xFract="0.56626919"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.69633"
                           zFract="0.24961683"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52068"
                           xFract="0.5686527"
                           y3="2.8512"
                           yFract="0.31785103"
                           z3="5.82709"
                           zFract="0.24828208"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81808"
                           xFract="0.8186571"
                           y3="0.60756"
                           yFract="0.06773063"
                           z3="5.82442"
                           zFract="0.24815965"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10629"
                           xFract="0.81857227"
                           y3="2.85151"
                           yFract="0.31788559"
                           z3="5.98844"
                           zFract="0.24842834"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41456"
                           xFract="0.64550299"
                           y3="1.28256"
                           yFract="0.14297945"
                           z3="7.85806"
                           zFract="0.34696749"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68458"
                           xFract="0.64365484"
                           y3="3.5266"
                           yFract="0.39314444"
                           z3="8.02094"
                           zFract="0.34723477"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96861"
                           xFract="0.89233129"
                           y3="1.2836"
                           yFract="0.14309539"
                           z3="8.00998"
                           zFract="0.34675898"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24358"
                           xFract="0.89016031"
                           y3="3.54207"
                           yFract="0.39486903"
                           z3="8.14917"
                           zFract="0.3458709"/>
                     <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="8.80764"
                           xFract="0.56838596"
                           y3="5.09625"
                           yFract="0.56812861"
                           z3="5.99423"
                           zFract="0.24869964"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09796"
                           xFract="0.56852232"
                           y3="7.33989"
                           yFract="0.81824901"
                           z3="6.14794"
                           zFract="0.24847664"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3957"
                           xFract="0.81848794"
                           y3="5.09754"
                           yFract="0.56827242"
                           z3="6.14739"
                           zFract="0.24845104"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68615"
                           xFract="0.81861242"
                           y3="7.34162"
                           yFract="0.81844187"
                           z3="6.29896"
                           zFract="0.24812603"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96905"
                           xFract="0.64328457"
                           y3="5.76918"
                           yFract="0.64314667"
                           z3="8.17187"
                           zFract="0.34689934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26997"
                           xFract="0.64517913"
                           y3="7.99961"
                           yFract="0.89179442"
                           z3="8.32758"
                           zFract="0.34676212"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55318"
                           xFract="0.89222977"
                           y3="5.78446"
                           yFract="0.64485008"
                           z3="8.32535"
                           zFract="0.34665381"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84374"
                           xFract="0.89317342"
                           y3="8.01398"
                           yFract="0.89339639"
                           z3="8.48277"
                           zFract="0.34662862"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.38377"
                           xFract="0.21768981"
                           y3="1.97008"
                           yFract="0.219624"
                           z3="9.74496"
                           zFract="0.44641671"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.21542"
                           xFract="0.49615618"
                           y3="1.88461"
                           yFract="0.21009583"
                           z3="8.85071"
                           zFract="0.39622518"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" 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 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a55 a60" 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.15">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07702"
                           xFract="0.06961315"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.38309"
                           zFract="0.24966525"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35481"
                           xFract="0.06938959"
                           y3="2.84952"
                           yFract="0.31766374"
                           z3="5.53637"
                           zFract="0.24948373"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64566"
                           xFract="0.3179323"
                           y3="0.6208"
                           yFract="0.06920662"
                           z3="5.53777"
                           zFract="0.24954719"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92327"
                           xFract="0.31772244"
                           y3="2.84855"
                           yFract="0.31755561"
                           z3="5.69168"
                           zFract="0.24939683"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18397"
                           xFract="0.14104939"
                           y3="1.26169"
                           yFract="0.14065287"
                           z3="7.58587"
                           zFract="0.34926163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51133"
                           xFract="0.14085458"
                           y3="3.57577"
                           yFract="0.3986259"
                           z3="7.7481"
                           zFract="0.34921583"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85259"
                           xFract="0.39897919"
                           y3="1.26225"
                           yFract="0.1407153"
                           z3="7.75279"
                           zFract="0.34943057"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13273"
                           xFract="0.39600799"
                           y3="3.54413"
                           yFract="0.39509868"
                           z3="7.84263"
                           zFract="0.34616164"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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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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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.63339"
                           xFract="0.0692696"
                           y3="5.07734"
                           yFract="0.56602053"
                           z3="5.69823"
                           zFract="0.2497053"/>
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                           id="a26"
                           x3="4.9207"
                           xFract="0.06791052"
                           y3="7.34267"
                           yFract="0.81855892"
                           z3="5.82262"
                           zFract="0.24807234"/>
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                           id="a27"
                           x3="6.2190"
                           xFract="0.31808743"
                           y3="5.09749"
                           yFract="0.56826685"
                           z3="5.83031"
                           zFract="0.24843836"/>
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                           x3="7.50801"
                           xFract="0.31813103"
                           y3="7.34052"
                           yFract="0.81831924"
                           z3="5.98791"
                           zFract="0.24840357"/>
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                           x3="4.80723"
                           xFract="0.14361829"
                           y3="5.78181"
                           yFract="0.64455466"
                           z3="7.84467"
                           zFract="0.3463454"/>
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                           x3="6.08334"
                           xFract="0.14343891"
                           y3="8.0064"
                           yFract="0.89255137"
                           z3="7.99553"
                           zFract="0.34606084"/>
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                           id="a31"
                           x3="7.38681"
                           xFract="0.39382181"
                           y3="5.76651"
                           yFract="0.64284902"
                           z3="8.01355"
                           zFract="0.34689016"/>
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                           id="a32"
                           x3="8.67716"
                           xFract="0.39552538"
                           y3="7.98198"
                           yFract="0.88982903"
                           z3="8.14838"
                           zFract="0.34582394"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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="1.07725"
                           xFract="0.06964705"
                           y3="0.6210"
                           yFract="0.06922892"
                           z3="5.38322"
                           zFract="0.24967106"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35466"
                           xFract="0.06937509"
                           y3="2.84952"
                           yFract="0.31766374"
                           z3="5.53683"
                           zFract="0.24950585"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64628"
                           xFract="0.31797669"
                           y3="0.62108"
                           yFract="0.06923784"
                           z3="5.53909"
                           zFract="0.24960717"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92305"
                           xFract="0.31768896"
                           y3="2.84877"
                           yFract="0.31758013"
                           z3="5.6910"
                           zFract="0.24936504"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18437"
                           xFract="0.14107306"
                           y3="1.26196"
                           yFract="0.14068297"
                           z3="7.58621"
                           zFract="0.34927606"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51062"
                           xFract="0.14076374"
                           y3="3.57617"
                           yFract="0.39867049"
                           z3="7.74808"
                           zFract="0.34921626"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85465"
                           xFract="0.39917555"
                           y3="1.2623"
                           yFract="0.14072087"
                           z3="7.75587"
                           zFract="0.34956976"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13289"
                           xFract="0.39615895"
                           y3="3.54169"
                           yFract="0.39482667"
                           z3="7.84667"
                           zFract="0.34635574"/>
                     <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="3.63343"
                           xFract="0.06926458"
                           y3="5.0775"
                           yFract="0.56603837"
                           z3="5.69871"
                           zFract="0.24972755"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9210"
                           xFract="0.06794674"
                           y3="7.34254"
                           yFract="0.81854443"
                           z3="5.82243"
                           zFract="0.24806273"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21906"
                           xFract="0.31813432"
                           y3="5.09675"
                           yFract="0.56818435"
                           z3="5.83162"
                           zFract="0.24850119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5077"
                           xFract="0.31809384"
                           y3="7.34065"
                           yFract="0.81833373"
                           z3="5.9880"
                           zFract="0.24840849"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80683"
                           xFract="0.14383451"
                           y3="5.77722"
                           yFract="0.64404297"
                           z3="7.83592"
                           zFract="0.34594166"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08651"
                           xFract="0.14347712"
                           y3="8.01123"
                           yFract="0.89308982"
                           z3="7.98217"
                           zFract="0.34541371"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38778"
                           xFract="0.39406162"
                           y3="5.76388"
                           yFract="0.64255583"
                           z3="8.00614"
                           zFract="0.34654238"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67853"
                           xFract="0.39554397"
                           y3="7.98403"
                           yFract="0.89005757"
                           z3="8.14462"
                           zFract="0.34563928"/>
                     <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="6.21373"
                           xFract="0.56631964"
                           y3="0.61817"
                           yFract="0.06891343"
                           z3="5.69429"
                           zFract="0.24952124"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52151"
                           xFract="0.5687085"
                           y3="2.85164"
                           yFract="0.31790008"
                           z3="5.82499"
                           zFract="0.24817993"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81685"
                           xFract="0.81849933"
                           y3="0.60826"
                           yFract="0.06780867"
                           z3="5.8262"
                           zFract="0.24824596"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10582"
                           xFract="0.81853961"
                           y3="2.85128"
                           yFract="0.31785995"
                           z3="5.98924"
                           zFract="0.2484678"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41435"
                           xFract="0.64548991"
                           y3="1.28243"
                           yFract="0.14296496"
                           z3="7.86187"
                           zFract="0.34714795"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68516"
                           xFract="0.64369147"
                           y3="3.52695"
                           yFract="0.39318346"
                           z3="8.01985"
                           zFract="0.34718111"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96898"
                           xFract="0.89231652"
                           y3="1.28451"
                           yFract="0.14319684"
                           z3="8.00918"
                           zFract="0.34671867"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24517"
                           xFract="0.8904806"
                           y3="3.53907"
                           yFract="0.39453459"
                           z3="8.14517"
                           zFract="0.34568272"/>
                     <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"
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                           xFract="0.74343333"
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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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                           z3="1.27381"
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                           yFract="0.49343384"
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                           yFract="0.49343384"
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                           yFract="0.06919659"
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                           yFract="0.31766486"
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                           zFract="0.24953562"/>
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                           y3="0.62145"
                           yFract="0.06927908"
                           z3="5.54085"
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                           y3="2.84906"
                           yFract="0.31761246"
                           z3="5.69009"
                           zFract="0.24932249"/>
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                           z3="7.74806"
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                           yFract="0.14072868"
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                           yFract="0.39446213"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07735"
                           xFract="0.06966227"
                           y3="0.6209"
                           yFract="0.06921777"
                           z3="5.38327"
                           zFract="0.2496733"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3546"
                           xFract="0.06936929"
                           y3="2.84952"
                           yFract="0.31766374"
                           z3="5.53704"
                           zFract="0.24951593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64655"
                           xFract="0.31799612"
                           y3="0.6212"
                           yFract="0.06925121"
                           z3="5.53967"
                           zFract="0.24963354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92295"
                           xFract="0.31767374"
                           y3="2.84887"
                           yFract="0.31759128"
                           z3="5.69069"
                           zFract="0.24935054"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18454"
                           xFract="0.14108283"
                           y3="1.26208"
                           yFract="0.14069635"
                           z3="7.58636"
                           zFract="0.34928244"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51031"
                           xFract="0.14072433"
                           y3="3.57634"
                           yFract="0.39868944"
                           z3="7.74807"
                           zFract="0.3492164"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85557"
                           xFract="0.39926281"
                           y3="1.26233"
                           yFract="0.14072422"
                           z3="7.75724"
                           zFract="0.34963165"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13296"
                           xFract="0.39622625"
                           y3="3.5406"
                           yFract="0.39470516"
                           z3="7.84847"
                           zFract="0.34644222"/>
                     <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="3.63344"
                           xFract="0.06926166"
                           y3="5.07757"
                           yFract="0.56604617"
                           z3="5.69892"
                           zFract="0.24973731"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92113"
                           xFract="0.06796264"
                           y3="7.34248"
                           yFract="0.81853774"
                           z3="5.82235"
                           zFract="0.24805869"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21908"
                           xFract="0.31815403"
                           y3="5.09643"
                           yFract="0.56814868"
                           z3="5.83221"
                           zFract="0.24852948"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50757"
                           xFract="0.31807794"
                           y3="7.34071"
                           yFract="0.81834042"
                           z3="5.98804"
                           zFract="0.24841066"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80665"
                           xFract="0.1439304"
                           y3="5.77518"
                           yFract="0.64381555"
                           z3="7.83203"
                           zFract="0.34576217"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08792"
                           xFract="0.14349403"
                           y3="8.01338"
                           yFract="0.8933295"
                           z3="7.97623"
                           zFract="0.34512598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38821"
                           xFract="0.39416816"
                           y3="5.76271"
                           yFract="0.6424254"
                           z3="8.00284"
                           zFract="0.3463875"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67914"
                           xFract="0.3955524"
                           y3="7.98494"
                           yFract="0.89015901"
                           z3="8.14295"
                           zFract="0.34555726"/>
                     <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="6.21379"
                           xFract="0.56633876"
                           y3="0.61793"
                           yFract="0.06888667"
                           z3="5.69351"
                           zFract="0.24948469"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52182"
                           xFract="0.56872958"
                           y3="2.8518"
                           yFract="0.31791792"
                           z3="5.82419"
                           zFract="0.24814105"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81638"
                           xFract="0.8184389"
                           y3="0.60853"
                           yFract="0.06783876"
                           z3="5.82688"
                           zFract="0.24827892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10564"
                           xFract="0.81852721"
                           y3="2.85119"
                           yFract="0.31784991"
                           z3="5.98955"
                           zFract="0.24848308"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41427"
                           xFract="0.6454844"
                           y3="1.28239"
                           yFract="0.1429605"
                           z3="7.86332"
                           zFract="0.34721662"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68538"
                           xFract="0.64370552"
                           y3="3.52708"
                           yFract="0.39319795"
                           z3="8.01943"
                           zFract="0.34716046"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96912"
                           xFract="0.89231062"
                           y3="1.28486"
                           yFract="0.14323586"
                           z3="8.00888"
                           zFract="0.34670354"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24578"
                           xFract="0.89060343"
                           y3="3.53792"
                           yFract="0.39440639"
                           z3="8.14364"
                           zFract="0.34561074"/>
                     <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="8.80737"
                           xFract="0.56837042"
                           y3="5.09606"
                           yFract="0.56810743"
                           z3="5.99532"
                           zFract="0.24875213"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09807"
                           xFract="0.56853628"
                           y3="7.33983"
                           yFract="0.81824232"
                           z3="6.14909"
                           zFract="0.24853065"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39576"
                           xFract="0.8184954"
                           y3="5.09751"
                           yFract="0.56826908"
                           z3="6.14772"
                           zFract="0.24846647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68612"
                           xFract="0.81858009"
                           y3="7.34215"
                           yFract="0.81850095"
                           z3="6.30008"
                           zFract="0.24817804"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96713"
                           xFract="0.64303789"
                           y3="5.77028"
                           yFract="0.6432693"
                           z3="8.15492"
                           zFract="0.34610386"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27002"
                           xFract="0.64514842"
                           y3="8.00025"
                           yFract="0.89186577"
                           z3="8.32288"
                           zFract="0.34653931"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55622"
                           xFract="0.89257139"
                           y3="5.7836"
                           yFract="0.64475421"
                           z3="8.31767"
                           zFract="0.34628436"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83924"
                           xFract="0.89252963"
                           y3="8.01774"
                           yFract="0.89381555"
                           z3="8.46597"
                           zFract="0.34584322"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.37651"
                           xFract="0.21694582"
                           y3="1.97084"
                           yFract="0.21970873"
                           z3="9.75017"
                           zFract="0.44668204"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.21656"
                           xFract="0.49608645"
                           y3="1.88785"
                           yFract="0.21045702"
                           z3="8.8437"
                           zFract="0.39588596"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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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.20">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.07768"
                           xFract="0.06966307"
                           y3="0.62146"
                           yFract="0.0692802"
                           z3="5.38211"
                           zFract="0.24961672"/>
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                           x3="2.35462"
                           xFract="0.069374"
                           y3="2.84947"
                           yFract="0.31765817"
                           z3="5.53671"
                           zFract="0.2495004"/>
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                           x3="3.6474"
                           xFract="0.31804552"
                           y3="0.62179"
                           yFract="0.06931699"
                           z3="5.54044"
                           zFract="0.2496664"/>
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                           x3="4.92281"
                           xFract="0.31764521"
                           y3="2.84914"
                           yFract="0.31762138"
                           z3="5.68951"
                           zFract="0.24929486"/>
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                           x3="2.18551"
                           xFract="0.14115438"
                           y3="1.26248"
                           yFract="0.14074094"
                           z3="7.5873"
                           zFract="0.34932329"/>
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                           xFract="0.14065621"
                           y3="3.5760"
                           yFract="0.39865154"
                           z3="7.74832"
                           zFract="0.34923136"/>
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                           x3="4.85722"
                           xFract="0.39940398"
                           y3="1.26266"
                           yFract="0.14076101"
                           z3="7.76083"
                           zFract="0.34979561"/>
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                           xFract="0.39641974"
                           y3="3.53769"
                           yFract="0.39438075"
                           z3="7.85239"
                           zFract="0.34663096"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.0692552"
                           y3="5.07746"
                           yFract="0.56603391"
                           z3="5.69812"
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                           xFract="0.0679917"
                           y3="7.34227"
                           yFract="0.81851433"
                           z3="5.82103"
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                           xFract="0.3182504"
                           y3="5.09506"
                           yFract="0.56799595"
                           z3="5.83258"
                           zFract="0.24854861"/>
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                           xFract="0.31809257"
                           y3="7.34076"
                           yFract="0.818346"
                           z3="5.98688"
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                           x3="4.80701"
                           xFract="0.1439502"
                           y3="5.77545"
                           yFract="0.64384565"
                           z3="7.83183"
                           zFract="0.34575125"/>
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                           xFract="0.14349654"
                           y3="8.01283"
                           yFract="0.89326818"
                           z3="7.97639"
                           zFract="0.34513528"/>
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                           x3="7.38804"
                           xFract="0.39413118"
                           y3="5.76308"
                           yFract="0.64246665"
                           z3="8.00249"
                           zFract="0.34637087"/>
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                           x3="8.67918"
                           xFract="0.39554905"
                           y3="7.98507"
                           yFract="0.89017351"
                           z3="8.14283"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.31819428"
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                           z3="7.77158"
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                           z3="1.59037"
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                           y3="8.23857"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
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                           z3="4.1228"
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                           y3="7.34164"
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                           zFract="0.24781053"/>
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                           z3="5.83368"
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                           y3="7.98546"
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                           z3="8.14246"
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <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"/>
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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.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>
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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="1.08068"
                           xFract="0.06967429"
                           y3="0.62648"
                           yFract="0.06983983"
                           z3="5.37168"
                           zFract="0.24910791"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35483"
                           xFract="0.06942206"
                           y3="2.84897"
                           yFract="0.31760243"
                           z3="5.53375"
                           zFract="0.24936106"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65505"
                           xFract="0.31849125"
                           y3="0.62708"
                           yFract="0.06990671"
                           z3="5.5473"
                           zFract="0.24995894"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92158"
                           xFract="0.31738804"
                           y3="2.85163"
                           yFract="0.31789896"
                           z3="5.67886"
                           zFract="0.24879211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19426"
                           xFract="0.14179917"
                           y3="1.2661"
                           yFract="0.1411445"
                           z3="7.59575"
                           zFract="0.34969041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50136"
                           xFract="0.14005299"
                           y3="3.57285"
                           yFract="0.39830038"
                           z3="7.75051"
                           zFract="0.3493631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87206"
                           xFract="0.40067411"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="7.79308"
                           zFract="0.35126842"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13619"
                           xFract="0.39815166"
                           y3="3.51155"
                           yFract="0.39146667"
                           z3="7.88767"
                           zFract="0.34832968"/>
                     <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="3.63206"
                           xFract="0.06918546"
                           y3="5.07654"
                           yFract="0.56593135"
                           z3="5.6909"
                           zFract="0.24936487"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92288"
                           xFract="0.06824842"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="5.80924"
                           zFract="0.24743901"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22114"
                           xFract="0.3191156"
                           y3="5.0827"
                           yFract="0.56661806"
                           z3="5.83587"
                           zFract="0.24871904"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50937"
                           xFract="0.31822306"
                           y3="7.34123"
                           yFract="0.81839839"
                           z3="5.97637"
                           zFract="0.24785436"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81021"
                           xFract="0.14412681"
                           y3="5.77784"
                           yFract="0.64411209"
                           z3="7.83008"
                           zFract="0.34565552"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08496"
                           xFract="0.14351776"
                           y3="8.0078"
                           yFract="0.89270744"
                           z3="7.97781"
                           zFract="0.34521834"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38648"
                           xFract="0.39379436"
                           y3="5.76643"
                           yFract="0.6428401"
                           z3="7.99931"
                           zFract="0.34621984"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67958"
                           xFract="0.39552274"
                           y3="7.98624"
                           yFract="0.89030394"
                           z3="8.14173"
                           zFract="0.3454963"/>
                     <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="6.21554"
                           xFract="0.56668785"
                           y3="0.61469"
                           yFract="0.06852548"
                           z3="5.66945"
                           zFract="0.24835063"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52753"
                           xFract="0.56902498"
                           y3="2.85642"
                           yFract="0.31843295"
                           z3="5.80149"
                           zFract="0.24704656"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80485"
                           xFract="0.81675405"
                           y3="0.6188"
                           yFract="0.06898366"
                           z3="5.83446"
                           zFract="0.24865243"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10121"
                           xFract="0.81825003"
                           y3="2.84847"
                           yFract="0.31754669"
                           z3="5.99012"
                           zFract="0.24852728"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41997"
                           xFract="0.64622863"
                           y3="1.27891"
                           yFract="0.14257255"
                           z3="7.88829"
                           zFract="0.34838331"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70153"
                           xFract="0.6448535"
                           y3="3.53452"
                           yFract="0.39402736"
                           z3="8.01478"
                           zFract="0.34688219"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97043"
                           xFract="0.89243614"
                           y3="1.28488"
                           yFract="0.14323809"
                           z3="8.00399"
                           zFract="0.34646916"/>
                     <atom elementType="Cu"
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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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" 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 a66" 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="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.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08253"
                           xFract="0.06976927"
                           y3="0.62799"
                           yFract="0.07000816"
                           z3="5.36937"
                           zFract="0.24899113"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35427"
                           xFract="0.06939403"
                           y3="2.8485"
                           yFract="0.31755003"
                           z3="5.5329"
                           zFract="0.24932339"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65887"
                           xFract="0.31869725"
                           y3="0.63002"
                           yFract="0.07023446"
                           z3="5.5522"
                           zFract="0.25017404"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92223"
                           xFract="0.317422"
                           y3="2.85215"
                           yFract="0.31795693"
                           z3="5.67887"
                           zFract="0.24878984"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1969"
                           xFract="0.14208602"
                           y3="1.26553"
                           yFract="0.14108095"
                           z3="7.59694"
                           zFract="0.34973985"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49915"
                           xFract="0.13985324"
                           y3="3.5726"
                           yFract="0.39827251"
                           z3="7.74966"
                           zFract="0.34932982"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87462"
                           xFract="0.40108872"
                           y3="1.26261"
                           yFract="0.14075543"
                           z3="7.80396"
                           zFract="0.35177905"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13908"
                           xFract="0.39870701"
                           y3="3.50658"
                           yFract="0.39091262"
                           z3="7.89927"
                           zFract="0.34887658"/>
                     <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="3.63154"
                           xFract="0.06913964"
                           y3="5.07646"
                           yFract="0.56592243"
                           z3="5.68907"
                           zFract="0.24928022"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9238"
                           xFract="0.06835956"
                           y3="7.33998"
                           yFract="0.81825904"
                           z3="5.80476"
                           zFract="0.2472258"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22138"
                           xFract="0.31953529"
                           y3="5.07556"
                           yFract="0.5658221"
                           z3="5.83993"
                           zFract="0.2489217"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51001"
                           xFract="0.31825772"
                           y3="7.34172"
                           yFract="0.81845302"
                           z3="5.9728"
                           zFract="0.24768337"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81196"
                           xFract="0.14429486"
                           y3="5.77786"
                           yFract="0.64411432"
                           z3="7.83155"
                           zFract="0.34571974"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0834"
                           xFract="0.14352745"
                           y3="8.00491"
                           yFract="0.89238527"
                           z3="7.98163"
                           zFract="0.34540778"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3851"
                           xFract="0.39360876"
                           y3="5.76737"
                           yFract="0.64294489"
                           z3="7.99984"
                           zFract="0.34624724"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67948"
                           xFract="0.39550697"
                           y3="7.98635"
                           yFract="0.8903162"
                           z3="8.14196"
                           zFract="0.34550725"/>
                     <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="6.21593"
                           xFract="0.56670222"
                           y3="0.61511"
                           yFract="0.0685723"
                           z3="5.6660"
                           zFract="0.24818614"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52727"
                           xFract="0.56894099"
                           y3="2.85748"
                           yFract="0.31855112"
                           z3="5.7983"
                           zFract="0.24689514"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80067"
                           xFract="0.81618174"
                           y3="0.62183"
                           yFract="0.06932145"
                           z3="5.83708"
                           zFract="0.24878297"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10112"
                           xFract="0.81827576"
                           y3="2.84785"
                           yFract="0.31747757"
                           z3="5.98951"
                           zFract="0.24849982"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43308"
                           xFract="0.64793904"
                           y3="1.27093"
                           yFract="0.14168294"
                           z3="7.88917"
                           zFract="0.3484003"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70745"
                           xFract="0.64524361"
                           y3="3.5378"
                           yFract="0.39439302"
                           z3="8.01198"
                           zFract="0.34672761"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97252"
                           xFract="0.89270369"
                           y3="1.2837"
                           yFract="0.14310654"
                           z3="8.00189"
                           zFract="0.34636609"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24566"
                           xFract="0.8905313"
                           y3="3.53901"
                           yFract="0.39452791"
                           z3="8.14893"
                           zFract="0.34585869"/>
                     <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="8.80502"
                           xFract="0.56838481"
                           y3="5.09171"
                           yFract="0.56762249"
                           z3="5.98612"
                           zFract="0.2483324"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09849"
                           xFract="0.5684325"
                           y3="7.34243"
                           yFract="0.81853217"
                           z3="6.14174"
                           zFract="0.24817854"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39919"
                           xFract="0.81895635"
                           y3="5.09518"
                           yFract="0.56800933"
                           z3="6.14102"
                           zFract="0.24814457"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68461"
                           xFract="0.81828864"
                           y3="7.34477"
                           yFract="0.81879303"
                           z3="6.29231"
                           zFract="0.24781167"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96897"
                           xFract="0.64326406"
                           y3="5.76941"
                           yFract="0.64317231"
                           z3="8.15965"
                           zFract="0.34632302"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26755"
                           xFract="0.64621631"
                           y3="7.97672"
                           yFract="0.88924265"
                           z3="8.31362"
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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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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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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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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           y3="0.62884"
                           yFract="0.07010292"
                           z3="5.36907"
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                           yFract="0.31747757"
                           z3="5.53247"
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                           xFract="0.31889886"
                           y3="0.6333"
                           yFract="0.07060012"
                           z3="5.5584"
                           zFract="0.25044943"/>
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                           xFract="0.31757596"
                           y3="2.85218"
                           yFract="0.31796028"
                           z3="5.68275"
                           zFract="0.24896808"/>
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                           y3="1.26321"
                           yFract="0.14082232"
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                           y3="3.57331"
                           yFract="0.39835166"
                           z3="7.74736"
                           zFract="0.34922302"/>
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                           y3="1.25622"
                           yFract="0.14004308"
                           z3="7.81151"
                           zFract="0.35214818"/>
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                           y3="3.50729"
                           yFract="0.39099177"
                           z3="7.90701"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.74343384"
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                           yFract="0.99343384"
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                           yFract="0.56594138"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 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.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.0854"
                           xFract="0.0699845"
                           y3="0.62911"
                           yFract="0.07013302"
                           z3="5.36897"
                           zFract="0.24896212"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35286"
                           xFract="0.06930494"
                           y3="2.84765"
                           yFract="0.31745527"
                           z3="5.53234"
                           zFract="0.24930247"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66407"
                           xFract="0.31896112"
                           y3="0.63432"
                           yFract="0.07071383"
                           z3="5.56031"
                           zFract="0.25053424"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92433"
                           xFract="0.31762333"
                           y3="2.85218"
                           yFract="0.31796028"
                           z3="5.68396"
                           zFract="0.24902372"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19884"
                           xFract="0.14244236"
                           y3="1.26249"
                           yFract="0.14074205"
                           z3="7.59569"
                           zFract="0.3496804"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49786"
                           xFract="0.1396769"
                           y3="3.57353"
                           yFract="0.39837619"
                           z3="7.74664"
                           zFract="0.3491896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87349"
                           xFract="0.40144429"
                           y3="1.25424"
                           yFract="0.13982235"
                           z3="7.81384"
                           zFract="0.35226212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14438"
                           xFract="0.39916824"
                           y3="3.5075"
                           yFract="0.39101518"
                           z3="7.9094"
                           zFract="0.34933738"/>
                     <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="3.63093"
                           xFract="0.0690679"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68826"
                           zFract="0.24924341"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92521"
                           xFract="0.06849641"
                           y3="7.33997"
                           yFract="0.81825793"
                           z3="5.8000"
                           zFract="0.24699731"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22104"
                           xFract="0.32009383"
                           y3="5.06491"
                           yFract="0.56463484"
                           z3="5.84775"
                           zFract="0.24930917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51073"
                           xFract="0.31827567"
                           y3="7.34265"
                           yFract="0.81855669"
                           z3="5.96955"
                           zFract="0.2475265"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81448"
                           xFract="0.14459899"
                           y3="5.77677"
                           yFract="0.6439928"
                           z3="7.83579"
                           zFract="0.34591421"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08107"
                           xFract="0.14354101"
                           y3="8.00061"
                           yFract="0.8919059"
                           z3="7.98982"
                           zFract="0.34580784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38265"
                           xFract="0.39333917"
                           y3="5.76796"
                           yFract="0.64301067"
                           z3="8.00259"
                           zFract="0.34638299"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67906"
                           xFract="0.39548192"
                           y3="7.98607"
                           yFract="0.89028499"
                           z3="8.14303"
                           zFract="0.34555938"/>
                     <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="6.2161"
                           xFract="0.5665876"
                           y3="0.61747"
                           yFract="0.06883539"
                           z3="5.6683"
                           zFract="0.24829015"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52423"
                           xFract="0.56862047"
                           y3="2.85796"
                           yFract="0.31860463"
                           z3="5.80063"
                           zFract="0.24701296"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79592"
                           xFract="0.81557598"
                           y3="0.62447"
                           yFract="0.06961575"
                           z3="5.83991"
                           zFract="0.2489257"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10279"
                           xFract="0.81845163"
                           y3="2.84759"
                           yFract="0.31744859"
                           z3="5.98786"
                           zFract="0.24841764"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46103"
                           xFract="0.65158596"
                           y3="1.25391"
                           yFract="0.13978556"
                           z3="7.88051"
                           zFract="0.34793976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71424"
                           xFract="0.64565562"
                           y3="3.5422"
                           yFract="0.39488353"
                           z3="8.00748"
                           zFract="0.34648849"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97679"
                           xFract="0.8932686"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99911"
                           zFract="0.34622727"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24617"
                           xFract="0.89041178"
                           y3="3.54205"
                           yFract="0.3948668"
                           z3="8.15238"
                           zFract="0.34601481"/>
                     <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="8.80599"
                           xFract="0.56840472"
                           y3="5.09304"
                           yFract="0.56777076"
                           z3="5.98282"
                           zFract="0.24817178"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0965"
                           xFract="0.56832177"
                           y3="7.34096"
                           yFract="0.81836829"
                           z3="6.13752"
                           zFract="0.24798777"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3991"
                           xFract="0.81902262"
                           y3="5.09383"
                           yFract="0.56785883"
                           z3="6.1399"
                           zFract="0.24809427"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68618"
                           xFract="0.81846483"
                           y3="7.34433"
                           yFract="0.81874398"
                           z3="6.28891"
                           zFract="0.24764757"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9696"
                           xFract="0.64339437"
                           y3="5.76816"
                           yFract="0.64303296"
                           z3="8.16783"
                           zFract="0.34670898"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26727"
                           xFract="0.64647356"
                           y3="7.9716"
                           yFract="0.88867188"
                           z3="8.30947"
                           zFract="0.34596281"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55281"
                           xFract="0.89233505"
                           y3="5.78192"
                           yFract="0.64456692"
                           z3="8.32257"
                           zFract="0.34652804"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85426"
                           xFract="0.89452463"
                           y3="8.00796"
                           yFract="0.89272528"
                           z3="8.46553"
                           zFract="0.34579546"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.25437"
                           xFract="0.20443786"
                           y3="1.98347"
                           yFract="0.22111671"
                           z3="9.76119"
                           zFract="0.44753297"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.20165"
                           xFract="0.49001833"
                           y3="1.97117"
                           yFract="0.21974551"
                           z3="8.76425"
                           zFract="0.39204379"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <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 a66" 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="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"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4146.847999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
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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="1.08642"
                           xFract="0.07022582"
                           y3="0.62654"
                           yFract="0.06984651"
                           z3="5.37188"
                           zFract="0.24910067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35246"
                           xFract="0.06926016"
                           y3="2.84776"
                           yFract="0.31746754"
                           z3="5.53299"
                           zFract="0.24933409"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66491"
                           xFract="0.31900622"
                           y3="0.63497"
                           yFract="0.07078629"
                           z3="5.56229"
                           zFract="0.25062408"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92472"
                           xFract="0.31770823"
                           y3="2.85133"
                           yFract="0.31786552"
                           z3="5.68992"
                           zFract="0.24930502"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19738"
                           xFract="0.14246394"
                           y3="1.25956"
                           yFract="0.14041542"
                           z3="7.59305"
                           zFract="0.34956503"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49991"
                           xFract="0.13989505"
                           y3="3.57317"
                           yFract="0.39833605"
                           z3="7.74533"
                           zFract="0.34912252"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87295"
                           xFract="0.40155035"
                           y3="1.25139"
                           yFract="0.13950463"
                           z3="7.81537"
                           zFract="0.35234058"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14737"
                           xFract="0.39919682"
                           y3="3.51219"
                           yFract="0.39153802"
                           z3="7.90705"
                           zFract="0.34921011"/>
                     <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="3.6313"
                           xFract="0.06906702"
                           y3="5.07735"
                           yFract="0.56602164"
                           z3="5.69046"
                           zFract="0.24934496"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92635"
                           xFract="0.06860828"
                           y3="7.33994"
                           yFract="0.81825458"
                           z3="5.80302"
                           zFract="0.24713647"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22059"
                           xFract="0.32007643"
                           y3="5.06444"
                           yFract="0.56458244"
                           z3="5.85077"
                           zFract="0.24945365"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50969"
                           xFract="0.31815848"
                           y3="7.34295"
                           yFract="0.81859014"
                           z3="5.97228"
                           zFract="0.24765772"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81457"
                           xFract="0.14471264"
                           y3="5.77488"
                           yFract="0.64378211"
                           z3="7.83843"
                           zFract="0.34604158"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0818"
                           xFract="0.14368654"
                           y3="7.99926"
                           yFract="0.8917554"
                           z3="7.99295"
                           zFract="0.34595557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38349"
                           xFract="0.3934237"
                           y3="5.7679"
                           yFract="0.64300398"
                           z3="8.0046"
                           zFract="0.34647543"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67878"
                           xFract="0.39555814"
                           y3="7.98421"
                           yFract="0.89007763"
                           z3="8.1438"
                           zFract="0.3455996"/>
                     <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="6.21568"
                           xFract="0.56649814"
                           y3="0.61835"
                           yFract="0.0689335"
                           z3="5.67518"
                           zFract="0.24861428"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52271"
                           xFract="0.56852297"
                           y3="2.85707"
                           yFract="0.31850541"
                           z3="5.80679"
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                     <bond atomRefs2="a31 a46" order="S"/>
                     <bond atomRefs2="a31 a61" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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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 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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" 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 a66" 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="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.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08974"
                           xFract="0.07101265"
                           y3="0.61815"
                           yFract="0.0689112"
                           z3="5.38135"
                           zFract="0.24955161"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35116"
                           xFract="0.0691134"
                           y3="2.84814"
                           yFract="0.3175099"
                           z3="5.53515"
                           zFract="0.24943905"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66767"
                           xFract="0.31915529"
                           y3="0.63709"
                           yFract="0.07102263"
                           z3="5.56876"
                           zFract="0.25091764"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9260"
                           xFract="0.31798578"
                           y3="2.84856"
                           yFract="0.31755672"
                           z3="5.70938"
                           zFract="0.25022349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1926"
                           xFract="0.14253332"
                           y3="1.24999"
                           yFract="0.13934856"
                           z3="7.58441"
                           zFract="0.34918743"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50661"
                           xFract="0.14060768"
                           y3="3.5720"
                           yFract="0.39820562"
                           z3="7.74105"
                           zFract="0.34890334"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87118"
                           xFract="0.40189736"
                           y3="1.24206"
                           yFract="0.13846452"
                           z3="7.82038"
                           zFract="0.35259749"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15715"
                           xFract="0.39929369"
                           y3="3.52747"
                           yFract="0.39324143"
                           z3="7.8994"
                           zFract="0.34879568"/>
                     <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="3.63252"
                           xFract="0.06906334"
                           y3="5.07954"
                           yFract="0.56626579"
                           z3="5.69764"
                           zFract="0.24967632"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93007"
                           xFract="0.06897231"
                           y3="7.33986"
                           yFract="0.81824567"
                           z3="5.81286"
                           zFract="0.24758982"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21911"
                           xFract="0.32001944"
                           y3="5.06289"
                           yFract="0.56440965"
                           z3="5.8606"
                           zFract="0.24992399"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50629"
                           xFract="0.31777596"
                           y3="7.34392"
                           yFract="0.81869827"
                           z3="5.98121"
                           zFract="0.24808696"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81488"
                           xFract="0.14508468"
                           y3="5.76872"
                           yFract="0.64309539"
                           z3="7.84707"
                           zFract="0.34645834"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08417"
                           xFract="0.14416053"
                           y3="7.99485"
                           yFract="0.89126378"
                           z3="8.00316"
                           zFract="0.34643749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38623"
                           xFract="0.39370022"
                           y3="5.76769"
                           yFract="0.64298057"
                           z3="8.01113"
                           zFract="0.34677576"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67785"
                           xFract="0.39580587"
                           y3="7.97813"
                           yFract="0.88939984"
                           z3="8.14631"
                           zFract="0.34573078"/>
                     <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="6.21428"
                           xFract="0.56620288"
                           y3="0.62123"
                           yFract="0.06925456"
                           z3="5.69765"
                           zFract="0.24967296"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51778"
                           xFract="0.56820912"
                           y3="2.85414"
                           yFract="0.31817878"
                           z3="5.82687"
                           zFract="0.24827516"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81251"
                           xFract="0.81796152"
                           y3="0.61039"
                           yFract="0.06804612"
                           z3="5.82187"
                           zFract="0.24805076"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11125"
                           xFract="0.81920388"
                           y3="2.84877"
                           yFract="0.31758013"
                           z3="5.98386"
                           zFract="0.24820266"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43791"
                           xFract="0.64897901"
                           y3="1.26061"
                           yFract="0.14053247"
                           z3="7.8853"
                           zFract="0.34822113"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71583"
                           xFract="0.64575934"
                           y3="3.5431"
                           yFract="0.39498386"
                           z3="7.9989"
                           zFract="0.34607786"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00397"
                           xFract="0.89624079"
                           y3="1.27475"
                           yFract="0.1421088"
                           z3="7.99782"
                           zFract="0.34609839"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25161"
                           xFract="0.89075272"
                           y3="3.54538"
                           yFract="0.39523803"
                           z3="8.15618"
                           zFract="0.34617272"/>
                     <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="8.80845"
                           xFract="0.56812608"
                           y3="5.10234"
                           yFract="0.56880752"
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                     <bond atomRefs2="a63 a64" order="S"/>
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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.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62212"
                           yFract="0.06935377"
                           z3="5.37686"
                           zFract="0.24933781"/>
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                           xFract="0.06918332"
                           y3="2.84796"
                           yFract="0.31748983"
                           z3="5.53413"
                           zFract="0.24938947"/>
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                           x3="3.66636"
                           xFract="0.31908419"
                           y3="0.63609"
                           yFract="0.07091115"
                           z3="5.5657"
                           zFract="0.25077881"/>
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                           xFract="0.31785503"
                           y3="2.84987"
                           yFract="0.31770276"
                           z3="5.70017"
                           zFract="0.24978878"/>
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                           y3="1.25452"
                           yFract="0.13985356"
                           z3="7.5885"
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                           xFract="0.14027015"
                           y3="3.57256"
                           yFract="0.39826805"
                           z3="7.74308"
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                           x3="4.87202"
                           xFract="0.40173367"
                           y3="1.24647"
                           yFract="0.13895615"
                           z3="7.81801"
                           zFract="0.35247595"/>
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                           xFract="0.39924818"
                           y3="3.52023"
                           yFract="0.39243432"
                           z3="7.90302"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <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.31">
                  <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="1.08951"
                           xFract="0.07092989"
                           y3="0.61924"
                           yFract="0.06903271"
                           z3="5.37622"
                           zFract="0.24930858"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35279"
                           xFract="0.06925263"
                           y3="2.84847"
                           yFract="0.31754669"
                           z3="5.5340"
                           zFract="0.24937957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66584"
                           xFract="0.31912666"
                           y3="0.63442"
                           yFract="0.07072498"
                           z3="5.56362"
                           zFract="0.25068503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92421"
                           xFract="0.31775444"
                           y3="2.84961"
                           yFract="0.31767377"
                           z3="5.70108"
                           zFract="0.24983556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19653"
                           xFract="0.14274328"
                           y3="1.25305"
                           yFract="0.13968969"
                           z3="7.58858"
                           zFract="0.34936759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50547"
                           xFract="0.14066463"
                           y3="3.56899"
                           yFract="0.39787007"
                           z3="7.74559"
                           zFract="0.34912571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86733"
                           xFract="0.40111872"
                           y3="1.24938"
                           yFract="0.13928055"
                           z3="7.8212"
                           zFract="0.35263503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15101"
                           xFract="0.39875292"
                           y3="3.52652"
                           yFract="0.39313552"
                           z3="7.89926"
                           zFract="0.34880838"/>
                     <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="3.63287"
                           xFract="0.06917602"
                           y3="5.07812"
                           yFract="0.56610748"
                           z3="5.69492"
                           zFract="0.24954944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92998"
                           xFract="0.0690669"
                           y3="7.3380"
                           yFract="0.81803831"
                           z3="5.81123"
                           zFract="0.24751633"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22043"
                           xFract="0.31984995"
                           y3="5.06824"
                           yFract="0.56500606"
                           z3="5.85345"
                           zFract="0.24957413"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50732"
                           xFract="0.31793716"
                           y3="7.34281"
                           yFract="0.81857453"
                           z3="5.97932"
                           zFract="0.24799672"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81501"
                           xFract="0.14503616"
                           y3="5.76982"
                           yFract="0.64321802"
                           z3="7.84676"
                           zFract="0.34644152"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08472"
                           xFract="0.14426645"
                           y3="7.9939"
                           yFract="0.89115787"
                           z3="8.0019"
                           zFract="0.34637808"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38752"
                           xFract="0.39378993"
                           y3="5.76832"
                           yFract="0.6430508"
                           z3="8.01077"
                           zFract="0.34675402"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67958"
                           xFract="0.39590258"
                           y3="7.9794"
                           yFract="0.88954142"
                           z3="8.14706"
                           zFract="0.34575903"/>
                     <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="6.2166"
                           xFract="0.56661428"
                           y3="0.61786"
                           yFract="0.06887887"
                           z3="5.6877"
                           zFract="0.24920276"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52395"
                           xFract="0.5688383"
                           y3="2.85355"
                           yFract="0.318113"
                           z3="5.81683"
                           zFract="0.24778496"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80876"
                           xFract="0.81742355"
                           y3="0.61355"
                           yFract="0.06839839"
                           z3="5.83098"
                           zFract="0.24848584"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10847"
                           xFract="0.81899902"
                           y3="2.84762"
                           yFract="0.31745193"
                           z3="5.98567"
                           zFract="0.24829794"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.44392"
                           xFract="0.6495794"
                           y3="1.26026"
                           yFract="0.14049345"
                           z3="7.8856"
                           zFract="0.34821852"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71681"
                           xFract="0.64602733"
                           y3="3.53998"
                           yFract="0.39463604"
                           z3="8.00219"
                           zFract="0.34623536"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99066"
                           xFract="0.89486978"
                           y3="1.27627"
                           yFract="0.14227824"
                           z3="7.99717"
                           zFract="0.34610361"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2507"
                           xFract="0.89075416"
                           y3="3.54377"
                           yFract="0.39505855"
                           z3="8.15533"
                           zFract="0.34613795"/>
                     <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="8.80645"
                           xFract="0.56809934"
                           y3="5.09934"
                           yFract="0.56847308"
                           z3="5.98746"
                           zFract="0.24837871"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09428"
                           xFract="0.56829876"
                           y3="7.33751"
                           yFract="0.81798369"
                           z3="6.14038"
                           zFract="0.24813479"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39618"
                           xFract="0.81863429"
                           y3="5.09574"
                           yFract="0.56807176"
                           z3="6.14807"
                           zFract="0.24848472"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69079"
                           xFract="0.81905984"
                           y3="7.34164"
                           yFract="0.8184441"
                           z3="6.29261"
                           zFract="0.24781321"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96907"
                           xFract="0.6433026"
                           y3="5.76889"
                           yFract="0.64311434"
                           z3="8.17938"
                           zFract="0.34725386"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2727"
                           xFract="0.64686906"
                           y3="7.97393"
                           yFract="0.88893162"
                           z3="8.30604"
                           zFract="0.34578153"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55595"
                           xFract="0.89273687"
                           y3="5.78015"
                           yFract="0.6443696"
                           z3="8.3260"
                           zFract="0.34668366"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86263"
                           xFract="0.89613836"
                           y3="7.99347"
                           yFract="0.89110994"
                           z3="8.47557"
                           zFract="0.34626889"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.18036"
                           xFract="0.19650017"
                           y3="1.99758"
                           yFract="0.22268969"
                           z3="9.76301"
                           zFract="0.44780878"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.20157"
                           xFract="0.48796428"
                           y3="2.00802"
                           yFract="0.22385354"
                           z3="8.75262"
                           zFract="0.39143413"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" 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.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.09189"
                           xFract="0.07144371"
                           y3="0.61413"
                           yFract="0.06846305"
                           z3="5.37508"
                           zFract="0.24925649"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35459"
                           xFract="0.06937665"
                           y3="2.84937"
                           yFract="0.31764702"
                           z3="5.53377"
                           zFract="0.24936203"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66492"
                           xFract="0.31920099"
                           y3="0.63148"
                           yFract="0.07039722"
                           z3="5.55994"
                           zFract="0.25051908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92212"
                           xFract="0.31757796"
                           y3="2.84915"
                           yFract="0.31762249"
                           z3="5.70269"
                           zFract="0.24991827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19949"
                           xFract="0.14317435"
                           y3="1.25044"
                           yFract="0.13939872"
                           z3="7.58871"
                           zFract="0.34936954"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50908"
                           xFract="0.14136399"
                           y3="3.56268"
                           yFract="0.39716663"
                           z3="7.75003"
                           zFract="0.34933518"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85903"
                           xFract="0.40003041"
                           y3="1.25453"
                           yFract="0.13985468"
                           z3="7.82684"
                           zFract="0.35291631"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14833"
                           xFract="0.39787636"
                           y3="3.53764"
                           yFract="0.39437518"
                           z3="7.89258"
                           zFract="0.34848259"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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="3.63452"
                           xFract="0.06937328"
                           y3="5.07744"
                           yFract="0.56603168"
                           z3="5.69612"
                           zFract="0.24960239"/>
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                           id="a26"
                           x3="4.93294"
                           xFract="0.06954017"
                           y3="7.33463"
                           yFract="0.81766263"
                           z3="5.8166"
                           zFract="0.24776661"/>
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                           id="a27"
                           x3="6.22152"
                           xFract="0.31950162"
                           y3="5.07641"
                           yFract="0.56591685"
                           z3="5.84902"
                           zFract="0.24934846"/>
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                           id="a28"
                           x3="7.5063"
                           xFract="0.31790242"
                           y3="7.34166"
                           yFract="0.81844633"
                           z3="5.98346"
                           zFract="0.24819679"/>
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                           x3="4.8155"
                           xFract="0.14526234"
                           y3="5.7666"
                           yFract="0.64285905"
                           z3="7.85346"
                           zFract="0.34676138"/>
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                           id="a30"
                           x3="6.08768"
                           xFract="0.14485189"
                           y3="7.98851"
                           yFract="0.890557"
                           z3="8.00822"
                           zFract="0.34667653"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39211"
                           xFract="0.39418142"
                           y3="5.76926"
                           yFract="0.64315559"
                           z3="8.0156"
                           zFract="0.34696693"/>
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                           x3="8.68185"
                           xFract="0.39628027"
                           y3="7.97655"
                           yFract="0.8892237"
                           z3="8.15049"
                           zFract="0.34591897"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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.34">
                  <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="1.09302"
                           xFract="0.07158238"
                           y3="0.6136"
                           yFract="0.06840397"
                           z3="5.37644"
                           zFract="0.24931824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3544"
                           xFract="0.06944436"
                           y3="2.84782"
                           yFract="0.31747423"
                           z3="5.5342"
                           zFract="0.24938544"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66631"
                           xFract="0.31959413"
                           y3="0.62682"
                           yFract="0.06987773"
                           z3="5.55784"
                           zFract="0.25042384"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92717"
                           xFract="0.31811831"
                           y3="2.84821"
                           yFract="0.3175177"
                           z3="5.69594"
                           zFract="0.24958701"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19447"
                           xFract="0.14311224"
                           y3="1.24282"
                           yFract="0.13854925"
                           z3="7.57831"
                           zFract="0.3489064"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50804"
                           xFract="0.14112519"
                           y3="3.56517"
                           yFract="0.39744422"
                           z3="7.75237"
                           zFract="0.34944435"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86128"
                           xFract="0.39979922"
                           y3="1.26261"
                           yFract="0.14075543"
                           z3="7.8299"
                           zFract="0.3530406"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14728"
                           xFract="0.39777597"
                           y3="3.53762"
                           yFract="0.39437295"
                           z3="7.88672"
                           zFract="0.34820935"/>
                     <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="3.63557"
                           xFract="0.06958584"
                           y3="5.07544"
                           yFract="0.56580872"
                           z3="5.70033"
                           zFract="0.2498012"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93089"
                           xFract="0.06947139"
                           y3="7.3323"
                           yFract="0.81740288"
                           z3="5.81974"
                           zFract="0.24792447"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22506"
                           xFract="0.31977551"
                           y3="5.07764"
                           yFract="0.56605397"
                           z3="5.84385"
                           zFract="0.24909243"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51187"
                           xFract="0.31847472"
                           y3="7.34105"
                           yFract="0.81837833"
                           z3="5.98375"
                           zFract="0.24819541"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81453"
                           xFract="0.14517912"
                           y3="5.76641"
                           yFract="0.64283787"
                           z3="7.85947"
                           zFract="0.34704787"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0882"
                           xFract="0.14501377"
                           y3="7.9865"
                           yFract="0.89033292"
                           z3="8.01464"
                           zFract="0.34698108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39779"
                           xFract="0.39483988"
                           y3="5.76729"
                           yFract="0.64293597"
                           z3="8.02142"
                           zFract="0.34722825"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6893"
                           xFract="0.39688658"
                           y3="7.9786"
                           yFract="0.88945223"
                           z3="8.15518"
                           zFract="0.34611518"/>
                     <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="6.22048"
                           xFract="0.56718536"
                           y3="0.61433"
                           yFract="0.06848535"
                           z3="5.68626"
                           zFract="0.24912956"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53313"
                           xFract="0.56990782"
                           y3="2.85027"
                           yFract="0.31774735"
                           z3="5.80856"
                           zFract="0.24737402"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81055"
                           xFract="0.817917"
                           y3="0.60778"
                           yFract="0.06775515"
                           z3="5.84205"
                           zFract="0.24901226"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11454"
                           xFract="0.81976236"
                           y3="2.84444"
                           yFract="0.31709742"
                           z3="5.98763"
                           zFract="0.24837815"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43224"
                           xFract="0.64798112"
                           y3="1.26871"
                           yFract="0.14143546"
                           z3="7.8929"
                           zFract="0.3485823"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71997"
                           xFract="0.64673817"
                           y3="3.53268"
                           yFract="0.39382224"
                           z3="8.00668"
                           zFract="0.34645014"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97867"
                           xFract="0.89398787"
                           y3="1.27128"
                           yFract="0.14172196"
                           z3="7.9952"
                           zFract="0.34605366"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25359"
                           xFract="0.8912923"
                           y3="3.53911"
                           yFract="0.39453905"
                           z3="8.15599"
                           zFract="0.34616852"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31736498"
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                           yFract="0.0700338"
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                           yFract="0.31749987"
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                           yFract="0.3940452"
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 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.36">
                  <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="1.08833"
                           xFract="0.07122009"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.37523"
                           zFract="0.24927746"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35816"
                           xFract="0.06990278"
                           y3="2.84611"
                           yFract="0.3172836"
                           z3="5.53367"
                           zFract="0.24935246"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67038"
                           xFract="0.31985095"
                           y3="0.62928"
                           yFract="0.07015197"
                           z3="5.56161"
                           zFract="0.25058574"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9282"
                           xFract="0.31823398"
                           y3="2.84792"
                           yFract="0.31748537"
                           z3="5.69232"
                           zFract="0.24941384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19495"
                           xFract="0.14318585"
                           y3="1.24233"
                           yFract="0.13849462"
                           z3="7.57873"
                           zFract="0.34892563"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50474"
                           xFract="0.1407812"
                           y3="3.56562"
                           yFract="0.39749438"
                           z3="7.75095"
                           zFract="0.34938617"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8613"
                           xFract="0.399634"
                           y3="1.26562"
                           yFract="0.14109099"
                           z3="7.82588"
                           zFract="0.35284597"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14904"
                           xFract="0.39823208"
                           y3="3.53247"
                           yFract="0.39379883"
                           z3="7.88537"
                           zFract="0.34814922"/>
                     <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="3.63684"
                           xFract="0.06980689"
                           y3="5.07367"
                           yFract="0.5656114"
                           z3="5.70135"
                           zFract="0.24984858"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93069"
                           xFract="0.06933378"
                           y3="7.33443"
                           yFract="0.81764033"
                           z3="5.82011"
                           zFract="0.24793893"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22569"
                           xFract="0.32006187"
                           y3="5.07358"
                           yFract="0.56560137"
                           z3="5.85121"
                           zFract="0.24944441"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51348"
                           xFract="0.31864645"
                           y3="7.34076"
                           yFract="0.818346"
                           z3="5.98536"
                           zFract="0.24826716"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81769"
                           xFract="0.1452619"
                           y3="5.77042"
                           yFract="0.64328491"
                           z3="7.85673"
                           zFract="0.34690286"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08689"
                           xFract="0.14494767"
                           y3="7.98541"
                           yFract="0.89021141"
                           z3="8.01207"
                           zFract="0.34686551"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39752"
                           xFract="0.39489263"
                           y3="5.76587"
                           yFract="0.64277767"
                           z3="8.02016"
                           zFract="0.34717199"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69323"
                           xFract="0.39704324"
                           y3="7.98262"
                           yFract="0.88990038"
                           z3="8.15718"
                           zFract="0.34619142"/>
                     <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="6.21942"
                           xFract="0.56701293"
                           y3="0.61559"
                           yFract="0.06862581"
                           z3="5.6868"
                           zFract="0.24915598"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53116"
                           xFract="0.56955024"
                           y3="2.85328"
                           yFract="0.31808291"
                           z3="5.81036"
                           zFract="0.24745955"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8043"
                           xFract="0.81712626"
                           y3="0.61114"
                           yFract="0.06812973"
                           z3="5.8387"
                           zFract="0.24886673"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11507"
                           xFract="0.81988412"
                           y3="2.84317"
                           yFract="0.31695585"
                           z3="5.98817"
                           zFract="0.2484042"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43046"
                           xFract="0.64773854"
                           y3="1.26998"
                           yFract="0.14157704"
                           z3="7.89322"
                           zFract="0.3486004"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71805"
                           xFract="0.64646539"
                           y3="3.53425"
                           yFract="0.39399726"
                           z3="8.00777"
                           zFract="0.34650445"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9793"
                           xFract="0.8940571"
                           y3="1.27113"
                           yFract="0.14170524"
                           z3="7.99917"
                           zFract="0.34623927"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25284"
                           xFract="0.89142137"
                           y3="3.53548"
                           yFract="0.39413438"
                           z3="8.15644"
                           zFract="0.34619796"/>
                     <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="8.80963"
                           xFract="0.56868217"
                           y3="5.09438"
                           yFract="0.56792014"
                           z3="5.99468"
                           zFract="0.24871824"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10108"
                           xFract="0.56908046"
                           y3="7.33527"
                           yFract="0.81773397"
                           z3="6.1465"
                           zFract="0.24840746"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3980"
                           xFract="0.81880356"
                           y3="5.09586"
                           yFract="0.56808513"
                           z3="6.15188"
                           zFract="0.24865891"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69268"
                           xFract="0.81942634"
                           y3="7.33833"
                           yFract="0.8180751"
                           z3="6.29931"
                           zFract="0.24812919"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97923"
                           xFract="0.64450129"
                           y3="5.76499"
                           yFract="0.64267957"
                           z3="8.1890"
                           zFract="0.34768464"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27487"
                           xFract="0.64670732"
                           y3="7.98062"
                           yFract="0.88967742"
                           z3="8.32027"
                           zFract="0.34643503"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56041"
                           xFract="0.8931219"
                           y3="5.78098"
                           yFract="0.64446213"
                           z3="8.33347"
                           zFract="0.34702161"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85732"
                           xFract="0.89527911"
                           y3="7.9997"
                           yFract="0.89180446"
                           z3="8.48735"
                           zFract="0.34682923"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.09711"
                           xFract="0.18638043"
                           y3="2.0349"
                           yFract="0.22685012"
                           z3="9.7641"
                           zFract="0.44803806"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.18346"
                           xFract="0.48504087"
                           y3="2.02914"
                           yFract="0.22620799"
                           z3="8.76989"
                           zFract="0.39226539"/>
                  </atomArray>
                  <bondArray>
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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.37">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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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"/>
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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="1.08707"
                           xFract="0.07107108"
                           y3="0.61245"
                           yFract="0.06827577"
                           z3="5.37515"
                           zFract="0.24927651"/>
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                           x3="2.35824"
                           xFract="0.06999492"
                           y3="2.84459"
                           yFract="0.31711415"
                           z3="5.53298"
                           zFract="0.24932223"/>
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                           x3="3.66968"
                           xFract="0.31980494"
                           y3="0.62889"
                           yFract="0.07010849"
                           z3="5.56246"
                           zFract="0.25062849"/>
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                           x3="4.92786"
                           xFract="0.31814614"
                           y3="2.84891"
                           yFract="0.31759574"
                           z3="5.69249"
                           zFract="0.24942118"/>
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                           x3="2.19541"
                           xFract="0.14323809"
                           y3="1.24219"
                           yFract="0.13847902"
                           z3="7.58031"
                           zFract="0.34899904"/>
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                           xFract="0.14068168"
                           y3="3.56689"
                           yFract="0.39763596"
                           z3="7.7496"
                           zFract="0.34932126"/>
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                           x3="4.85977"
                           xFract="0.39942058"
                           y3="1.2668"
                           yFract="0.14122253"
                           z3="7.82409"
                           zFract="0.35276402"/>
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                           id="a16"
                           x3="6.14754"
                           xFract="0.39819537"
                           y3="3.53052"
                           yFract="0.39358144"
                           z3="7.88795"
                           zFract="0.34827845"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06978363"
                           y3="5.07482"
                           yFract="0.5657396"
                           z3="5.70068"
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                           x3="4.92947"
                           xFract="0.06915754"
                           y3="7.33548"
                           yFract="0.81775738"
                           z3="5.81834"
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                           x3="6.22643"
                           xFract="0.32011785"
                           y3="5.07386"
                           yFract="0.56563258"
                           z3="5.85246"
                           zFract="0.24950075"/>
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                           xFract="0.3187578"
                           y3="7.3406"
                           yFract="0.81832816"
                           z3="5.98593"
                           zFract="0.24829124"/>
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                           xFract="0.14530049"
                           y3="5.7707"
                           yFract="0.64331612"
                           z3="7.85496"
                           zFract="0.34681732"/>
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                           xFract="0.1449576"
                           y3="7.98685"
                           yFract="0.89037194"
                           z3="8.00966"
                           zFract="0.34674679"/>
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                           x3="7.39935"
                           xFract="0.39501177"
                           y3="5.76691"
                           yFract="0.64289361"
                           z3="8.01919"
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                           x3="8.69332"
                           xFract="0.39709025"
                           y3="7.98193"
                           yFract="0.88982346"
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               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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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="1.08431"
                           xFract="0.07074432"
                           y3="0.61353"
                           yFract="0.06839616"
                           z3="5.37497"
                           zFract="0.24927418"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35842"
                           xFract="0.07019835"
                           y3="2.84124"
                           yFract="0.31674069"
                           z3="5.53147"
                           zFract="0.24925611"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66811"
                           xFract="0.31970093"
                           y3="0.62803"
                           yFract="0.07001262"
                           z3="5.56433"
                           zFract="0.25072263"/>
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                           id="a12"
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                           xFract="0.3179541"
                           y3="2.85108"
                           yFract="0.31783765"
                           z3="5.69286"
                           zFract="0.24943714"/>
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                           x3="2.19641"
                           xFract="0.14335141"
                           y3="1.24189"
                           yFract="0.13844557"
                           z3="7.58379"
                           zFract="0.34916073"/>
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                           x3="3.50377"
                           xFract="0.14046198"
                           y3="3.56968"
                           yFract="0.39794699"
                           z3="7.7466"
                           zFract="0.34917709"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85639"
                           xFract="0.39894892"
                           y3="1.26941"
                           yFract="0.14151349"
                           z3="7.82013"
                           zFract="0.3525827"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14422"
                           xFract="0.39811379"
                           y3="3.52621"
                           yFract="0.39310096"
                           z3="7.89365"
                           zFract="0.34856398"/>
                     <atom elementType="Cu"
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                           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"/>
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                           id="a25"
                           x3="3.6382"
                           xFract="0.069734"
                           y3="5.07735"
                           yFract="0.56602164"
                           z3="5.6992"
                           zFract="0.24973714"/>
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                           id="a26"
                           x3="4.92677"
                           xFract="0.06876827"
                           y3="7.33779"
                           yFract="0.8180149"
                           z3="5.81445"
                           zFract="0.24767776"/>
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                           id="a27"
                           x3="6.22805"
                           xFract="0.32024113"
                           y3="5.07446"
                           yFract="0.56569947"
                           z3="5.85521"
                           zFract="0.24962473"/>
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                           id="a28"
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                           xFract="0.31900288"
                           y3="7.34026"
                           yFract="0.81829026"
                           z3="5.98718"
                           zFract="0.24834399"/>
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                           id="a29"
                           x3="4.81949"
                           xFract="0.14538481"
                           y3="5.77134"
                           yFract="0.64338747"
                           z3="7.85105"
                           zFract="0.34662832"/>
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                           id="a30"
                           x3="6.08988"
                           xFract="0.14497958"
                           y3="7.99004"
                           yFract="0.89072756"
                           z3="8.00434"
                           zFract="0.34648468"/>
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                           x3="7.40337"
                           xFract="0.39527375"
                           y3="5.76919"
                           yFract="0.64314779"
                           z3="8.01705"
                           zFract="0.34700293"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69353"
                           xFract="0.3971944"
                           y3="7.98042"
                           yFract="0.88965513"
                           z3="8.15772"
                           zFract="0.34621969"/>
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                           id="a33"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.49343384"
                           z3="4.1228"
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                           y3="0.6139"
                           yFract="0.06843741"
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                           xFract="0.5696126"
                           y3="2.85442"
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                           z3="5.81165"
                           zFract="0.24751472"/>
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                           xFract="0.81619632"
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                           yFract="0.06855669"
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                           zFract="0.24900292"/>
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                           xFract="0.81986141"
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                           zFract="0.24853822"/>
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                           y3="1.27285"
                           yFract="0.14189698"
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                           yFract="0.39398388"
                           z3="8.00745"
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                           yFract="0.14142877"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <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"/>
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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 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <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>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <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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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08499"
                           xFract="0.07082504"
                           y3="0.61326"
                           yFract="0.06836606"
                           z3="5.37502"
                           zFract="0.24927503"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35838"
                           xFract="0.07014839"
                           y3="2.84207"
                           yFract="0.31683322"
                           z3="5.53185"
                           zFract="0.24927276"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6685"
                           xFract="0.31972641"
                           y3="0.62825"
                           yFract="0.07003715"
                           z3="5.56386"
                           zFract="0.25069897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9273"
                           xFract="0.31800149"
                           y3="2.85054"
                           yFract="0.31777745"
                           z3="5.69276"
                           zFract="0.2494328"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19616"
                           xFract="0.1433228"
                           y3="1.24197"
                           yFract="0.13845449"
                           z3="7.58292"
                           zFract="0.3491203"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50393"
                           xFract="0.14051577"
                           y3="3.56899"
                           yFract="0.39787007"
                           z3="7.74735"
                           zFract="0.34921314"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85723"
                           xFract="0.39906621"
                           y3="1.26876"
                           yFract="0.14144103"
                           z3="7.82111"
                           zFract="0.35262757"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14504"
                           xFract="0.39813363"
                           y3="3.52728"
                           yFract="0.39322025"
                           z3="7.89223"
                           zFract="0.34849288"/>
                     <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="3.63797"
                           xFract="0.06974675"
                           y3="5.07672"
                           yFract="0.56595141"
                           z3="5.69957"
                           zFract="0.2497563"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92744"
                           xFract="0.06886469"
                           y3="7.33722"
                           yFract="0.81795136"
                           z3="5.81541"
                           zFract="0.24772205"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22764"
                           xFract="0.32020982"
                           y3="5.07431"
                           yFract="0.56568275"
                           z3="5.85453"
                           zFract="0.2495941"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5163"
                           xFract="0.31894237"
                           y3="7.34034"
                           yFract="0.81829918"
                           z3="5.98687"
                           zFract="0.24833092"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81918"
                           xFract="0.14536373"
                           y3="5.77118"
                           yFract="0.64336963"
                           z3="7.85202"
                           zFract="0.34667522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08937"
                           xFract="0.14497416"
                           y3="7.98925"
                           yFract="0.89063949"
                           z3="8.00566"
                           zFract="0.34654971"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40237"
                           xFract="0.39520874"
                           y3="5.76862"
                           yFract="0.64308424"
                           z3="8.01758"
                           zFract="0.34703175"/>
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                           id="a32"
                           x3="8.69348"
                           xFract="0.39716902"
                           y3="7.98079"
                           yFract="0.88969637"
                           z3="8.15762"
                           zFract="0.3462145"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2199"
                           xFract="0.56713707"
                           y3="0.61419"
                           yFract="0.06846974"
                           z3="5.68678"
                           zFract="0.24915599"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53224"
                           xFract="0.56960244"
                           y3="2.85422"
                           yFract="0.3181877"
                           z3="5.81143"
                           zFract="0.24750531"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79814"
                           xFract="0.81635421"
                           y3="0.61432"
                           yFract="0.06848423"
                           z3="5.84083"
                           zFract="0.24897962"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1134"
                           xFract="0.81986485"
                           y3="2.84061"
                           yFract="0.31667046"
                           z3="5.99034"
                           zFract="0.24851561"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42615"
                           xFract="0.64718975"
                           y3="1.27236"
                           yFract="0.14184236"
                           z3="7.90058"
                           zFract="0.34895588"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71984"
                           xFract="0.64664397"
                           y3="3.53415"
                           yFract="0.39398611"
                           z3="8.0075"
                           zFract="0.34648672"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97611"
                           xFract="0.89386258"
                           y3="1.26908"
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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 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a66" 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="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.41">
                  <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="1.08531"
                           xFract="0.07082376"
                           y3="0.61384"
                           yFract="0.06843072"
                           z3="5.37514"
                           zFract="0.24927879"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35789"
                           xFract="0.07016988"
                           y3="2.84083"
                           yFract="0.31669498"
                           z3="5.53189"
                           zFract="0.24927813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66709"
                           xFract="0.31966842"
                           y3="0.62684"
                           yFract="0.06987996"
                           z3="5.56303"
                           zFract="0.25066626"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92759"
                           xFract="0.31799287"
                           y3="2.8512"
                           yFract="0.31785103"
                           z3="5.69343"
                           zFract="0.24946245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19534"
                           xFract="0.14325298"
                           y3="1.2418"
                           yFract="0.13843554"
                           z3="7.58337"
                           zFract="0.34914417"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50407"
                           xFract="0.14036826"
                           y3="3.57189"
                           yFract="0.39819336"
                           z3="7.74511"
                           zFract="0.34910228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85415"
                           xFract="0.39880236"
                           y3="1.26815"
                           yFract="0.14137303"
                           z3="7.81939"
                           zFract="0.35255638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1441"
                           xFract="0.39786951"
                           y3="3.5304"
                           yFract="0.39356807"
                           z3="7.89504"
                           zFract="0.34862287"/>
                     <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="3.63853"
                           xFract="0.06977867"
                           y3="5.07712"
                           yFract="0.565996"
                           z3="5.69816"
                           zFract="0.24968754"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92743"
                           xFract="0.06880597"
                           y3="7.33826"
                           yFract="0.8180673"
                           z3="5.81524"
                           zFract="0.24771232"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22906"
                           xFract="0.32030266"
                           y3="5.07511"
                           yFract="0.56577193"
                           z3="5.85275"
                           zFract="0.24950474"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51574"
                           xFract="0.31886325"
                           y3="7.34079"
                           yFract="0.81834934"
                           z3="5.9843"
                           zFract="0.24821061"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81978"
                           xFract="0.14535343"
                           y3="5.77241"
                           yFract="0.64350675"
                           z3="7.85121"
                           zFract="0.34663324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08886"
                           xFract="0.14491431"
                           y3="7.98944"
                           yFract="0.89066067"
                           z3="8.00371"
                           zFract="0.34645892"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40368"
                           xFract="0.39540701"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.01721"
                           zFract="0.34701268"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69342"
                           xFract="0.39720487"
                           y3="7.98004"
                           yFract="0.88961276"
                           z3="8.15853"
                           zFract="0.34625883"/>
                     <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="6.21869"
                           xFract="0.56699623"
                           y3="0.61462"
                           yFract="0.06851768"
                           z3="5.68656"
                           zFract="0.24914839"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53085"
                           xFract="0.56945475"
                           y3="2.85446"
                           yFract="0.31821445"
                           z3="5.81282"
                           zFract="0.24757446"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7983"
                           xFract="0.81639911"
                           y3="0.61379"
                           yFract="0.06842515"
                           z3="5.84312"
                           zFract="0.24908802"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11345"
                           xFract="0.81988578"
                           y3="2.84032"
                           yFract="0.31663813"
                           z3="5.99017"
                           zFract="0.24850793"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42361"
                           xFract="0.64690424"
                           y3="1.27308"
                           yFract="0.14192262"
                           z3="7.90466"
                           zFract="0.34915438"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71937"
                           xFract="0.64658521"
                           y3="3.53439"
                           yFract="0.39401287"
                           z3="8.00746"
                           zFract="0.34648579"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97432"
                           xFract="0.89368455"
                           y3="1.26917"
                           yFract="0.14148674"
                           z3="8.00114"
                           zFract="0.3463498"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25309"
                           xFract="0.89150163"
                           y3="3.53447"
                           yFract="0.39402179"
                           z3="8.1574"
                           zFract="0.34624419"/>
                     <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="8.81574"
                           xFract="0.56922337"
                           y3="5.09527"
                           yFract="0.56801936"
                           z3="5.99247"
                           zFract="0.24859492"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10267"
                           xFract="0.5693902"
                           y3="7.33246"
                           yFract="0.81742072"
                           z3="6.14722"
                           zFract="0.24844151"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40769"
                           xFract="0.82026168"
                           y3="5.08647"
                           yFract="0.56703834"
                           z3="6.15367"
                           zFract="0.24873103"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6910"
                           xFract="0.81923063"
                           y3="7.33893"
                           yFract="0.81814199"
                           z3="6.29979"
                           zFract="0.24815566"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9837"
                           xFract="0.64492727"
                           y3="5.7651"
                           yFract="0.64269183"
                           z3="8.18808"
                           zFract="0.34762818"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27305"
                           xFract="0.64630538"
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                  <formula concise="HBrCu64">
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               <molecule id="calculation.position.42">
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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="0.41843362"
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                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
                           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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                           xFract="0.49343352"
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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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                           y3="0.61415"
                           yFract="0.06846528"
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                           zFract="0.24928109"/>
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                           xFract="0.07018306"
                           y3="2.84014"
                           yFract="0.31661806"
                           z3="5.53191"
                           zFract="0.24928097"/>
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                           xFract="0.31963674"
                           y3="0.62607"
                           yFract="0.06979412"
                           z3="5.56257"
                           zFract="0.25064808"/>
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                           xFract="0.31798779"
                           y3="2.85157"
                           yFract="0.31789227"
                           z3="5.69379"
                           zFract="0.24947835"/>
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                           y3="1.24171"
                           yFract="0.1384255"
                           z3="7.58362"
                           zFract="0.3491574"/>
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                           xFract="0.14028618"
                           y3="3.57349"
                           yFract="0.39837173"
                           z3="7.74388"
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                           y3="1.26782"
                           yFract="0.14133624"
                           z3="7.81844"
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                           xFract="0.39772221"
                           y3="3.53213"
                           yFract="0.39376093"
                           z3="7.89659"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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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"
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                           yFract="0.74343384"
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                           yFract="0.56602164"
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                           yFract="0.81813084"
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                           yFract="0.5658221"
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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 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.43">
                  <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="1.08601"
                           xFract="0.07087422"
                           y3="0.61415"
                           yFract="0.06846528"
                           z3="5.37509"
                           zFract="0.2492739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35802"
                           xFract="0.07014024"
                           y3="2.84159"
                           yFract="0.31677971"
                           z3="5.5324"
                           zFract="0.24930053"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6666"
                           xFract="0.31965493"
                           y3="0.62623"
                           yFract="0.06981196"
                           z3="5.56162"
                           zFract="0.25060221"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92784"
                           xFract="0.31803758"
                           y3="2.85083"
                           yFract="0.31780978"
                           z3="5.69412"
                           zFract="0.24949488"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19461"
                           xFract="0.14318408"
                           y3="1.24177"
                           yFract="0.13843219"
                           z3="7.58351"
                           zFract="0.34915292"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50481"
                           xFract="0.14036316"
                           y3="3.57327"
                           yFract="0.3983472"
                           z3="7.74457"
                           zFract="0.34907238"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85157"
                           xFract="0.39855796"
                           y3="1.26806"
                           yFract="0.141363"
                           z3="7.81899"
                           zFract="0.35254511"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14371"
                           xFract="0.3977263"
                           y3="3.5323"
                           yFract="0.39377988"
                           z3="7.89743"
                           zFract="0.34873351"/>
                     <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="3.63894"
                           xFract="0.06982719"
                           y3="5.07696"
                           yFract="0.56597817"
                           z3="5.69705"
                           zFract="0.24963429"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92833"
                           xFract="0.06890074"
                           y3="7.33812"
                           yFract="0.81805169"
                           z3="5.8158"
                           zFract="0.24773636"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22954"
                           xFract="0.32031963"
                           y3="5.07564"
                           yFract="0.56583101"
                           z3="5.85096"
                           zFract="0.24941808"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51478"
                           xFract="0.31877267"
                           y3="7.34075"
                           yFract="0.81834488"
                           z3="5.98256"
                           zFract="0.2481314"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82041"
                           xFract="0.14530493"
                           y3="5.77438"
                           yFract="0.64372637"
                           z3="7.85131"
                           zFract="0.34663285"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08846"
                           xFract="0.14494061"
                           y3="7.98827"
                           yFract="0.89053024"
                           z3="8.00396"
                           zFract="0.34647382"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40356"
                           xFract="0.39547482"
                           y3="5.7659"
                           yFract="0.64278102"
                           z3="8.01681"
                           zFract="0.34699656"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69242"
                           xFract="0.39712487"
                           y3="7.97974"
                           yFract="0.88957932"
                           z3="8.15799"
                           zFract="0.34623676"/>
                     <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="6.21785"
                           xFract="0.56685506"
                           y3="0.6157"
                           yFract="0.06863807"
                           z3="5.68632"
                           zFract="0.24913769"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5294"
                           xFract="0.56935124"
                           y3="2.8538"
                           yFract="0.31814087"
                           z3="5.81456"
                           zFract="0.24766179"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79888"
                           xFract="0.81647073"
                           y3="0.61351"
                           yFract="0.06839393"
                           z3="5.8437"
                           zFract="0.24911416"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11377"
                           xFract="0.8198684"
                           y3="2.84119"
                           yFract="0.31673512"
                           z3="5.9897"
                           zFract="0.2484834"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42141"
                           xFract="0.64665604"
                           y3="1.27372"
                           yFract="0.14199397"
                           z3="7.90645"
                           zFract="0.34924406"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71839"
                           xFract="0.64647993"
                           y3="3.53458"
                           yFract="0.39403405"
                           z3="8.00738"
                           zFract="0.34648453"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97342"
                           xFract="0.89351259"
                           y3="1.2707"
                           yFract="0.1416573"
                           z3="8.00117"
                           zFract="0.34635126"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25345"
                           xFract="0.8915492"
                           y3="3.53424"
                           yFract="0.39399615"
                           z3="8.15856"
                           zFract="0.34629823"/>
                     <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="8.81608"
                           xFract="0.56926734"
                           y3="5.09507"
                           yFract="0.56799707"
                           z3="5.99212"
                           zFract="0.24857777"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10308"
                           xFract="0.56940263"
                           y3="7.33295"
                           yFract="0.81747534"
                           z3="6.14643"
                           zFract="0.24840226"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40622"
                           xFract="0.82001574"
                           y3="5.08834"
                           yFract="0.56724681"
                           z3="6.15376"
                           zFract="0.24873639"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69047"
                           xFract="0.81915607"
                           y3="7.33935"
                           yFract="0.81818881"
                           z3="6.29868"
                           zFract="0.24810416"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9838"
                           xFract="0.64493583"
                           y3="5.76512"
                           yFract="0.64269406"
                           z3="8.18712"
                           zFract="0.34758259"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27262"
                           xFract="0.64622272"
                           y3="7.98543"
                           yFract="0.89021364"
                           z3="8.32223"
                           zFract="0.34652591"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56073"
                           xFract="0.89281743"
                           y3="5.78702"
                           yFract="0.64513547"
                           z3="8.33234"
                           zFract="0.34695732"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8563"
                           xFract="0.89496338"
                           y3="8.00361"
                           yFract="0.89224034"
                           z3="8.4853"
                           zFract="0.34672899"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.04979"
                           xFract="0.17895752"
                           y3="2.0862"
                           yFract="0.23256903"
                           z3="9.76662"
                           zFract="0.44820774"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.1606"
                           xFract="0.48363576"
                           y3="2.01465"
                           yFract="0.22459265"
                           z3="8.77993"
                           zFract="0.39282893"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a66" 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="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.44">
                  <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="1.0864"
                           xFract="0.07091247"
                           y3="0.61414"
                           yFract="0.06846417"
                           z3="5.37501"
                           zFract="0.24926902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3583"
                           xFract="0.07010845"
                           y3="2.84265"
                           yFract="0.31689788"
                           z3="5.53275"
                           zFract="0.24931445"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6668"
                           xFract="0.31966815"
                           y3="0.62634"
                           yFract="0.06982422"
                           z3="5.56093"
                           zFract="0.25056892"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92791"
                           xFract="0.31807434"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.69436"
                           zFract="0.2495069"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1944"
                           xFract="0.14316156"
                           y3="1.24181"
                           yFract="0.13843665"
                           z3="7.58342"
                           zFract="0.34914922"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50529"
                           xFract="0.14041844"
                           y3="3.57311"
                           yFract="0.39832936"
                           z3="7.74508"
                           zFract="0.34909531"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85093"
                           xFract="0.3984861"
                           y3="1.26824"
                           yFract="0.14138306"
                           z3="7.81939"
                           zFract="0.35256552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1438"
                           xFract="0.39772834"
                           y3="3.53242"
                           yFract="0.39379325"
                           z3="7.89804"
                           zFract="0.34876181"/>
                     <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="3.63902"
                           xFract="0.06985047"
                           y3="5.07668"
                           yFract="0.56594695"
                           z3="5.69681"
                           zFract="0.24962321"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92899"
                           xFract="0.06899342"
                           y3="7.3376"
                           yFract="0.81799372"
                           z3="5.81629"
                           zFract="0.24775843"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22932"
                           xFract="0.32029448"
                           y3="5.07571"
                           yFract="0.56583882"
                           z3="5.85038"
                           zFract="0.24939125"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51431"
                           xFract="0.3187389"
                           y3="7.34054"
                           yFract="0.81832147"
                           z3="5.98233"
                           zFract="0.24812227"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82063"
                           xFract="0.14527344"
                           y3="5.77533"
                           yFract="0.64383227"
                           z3="7.85171"
                           zFract="0.34664949"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08837"
                           xFract="0.144983"
                           y3="7.98735"
                           yFract="0.89042768"
                           z3="8.00493"
                           zFract="0.34652135"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40294"
                           xFract="0.39544321"
                           y3="5.76539"
                           yFract="0.64272416"
                           z3="8.01667"
                           zFract="0.3469926"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69172"
                           xFract="0.39705276"
                           y3="7.97982"
                           yFract="0.88958824"
                           z3="8.15723"
                           zFract="0.34620281"/>
                     <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="6.21773"
                           xFract="0.56680958"
                           y3="0.61631"
                           yFract="0.06870608"
                           z3="5.68622"
                           zFract="0.2491323"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52891"
                           xFract="0.56933553"
                           y3="2.85323"
                           yFract="0.31807733"
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a66" 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="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.46">
                  <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="1.08631"
                           xFract="0.07088711"
                           y3="0.61444"
                           yFract="0.06849761"
                           z3="5.37568"
                           zFract="0.24930037"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35799"
                           xFract="0.06996242"
                           y3="2.84474"
                           yFract="0.31713087"
                           z3="5.5334"
                           zFract="0.24934251"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66655"
                           xFract="0.319599"
                           y3="0.62715"
                           yFract="0.06991452"
                           z3="5.56109"
                           zFract="0.25057583"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92757"
                           xFract="0.31804147"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.6947"
                           zFract="0.24952391"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19487"
                           xFract="0.14320588"
                           y3="1.24183"
                           yFract="0.13843888"
                           z3="7.58331"
                           zFract="0.34914264"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50602"
                           xFract="0.1404468"
                           y3="3.57387"
                           yFract="0.39841409"
                           z3="7.74593"
                           zFract="0.34913201"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84974"
                           xFract="0.39838662"
                           y3="1.26796"
                           yFract="0.14135185"
                           z3="7.8196"
                           zFract="0.35257932"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14318"
                           xFract="0.39768062"
                           y3="3.5322"
                           yFract="0.39376873"
                           z3="7.89784"
                           zFract="0.34875454"/>
                     <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="3.63847"
                           xFract="0.06981175"
                           y3="5.07642"
                           yFract="0.56591797"
                           z3="5.69794"
                           zFract="0.24967851"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92889"
                           xFract="0.06900652"
                           y3="7.33719"
                           yFract="0.81794801"
                           z3="5.81639"
                           zFract="0.24776412"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2283"
                           xFract="0.32026585"
                           y3="5.07445"
                           yFract="0.56569835"
                           z3="5.85107"
                           zFract="0.24942883"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5141"
                           xFract="0.31874359"
                           y3="7.34009"
                           yFract="0.81827131"
                           z3="5.98306"
                           zFract="0.24815804"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82033"
                           xFract="0.14527998"
                           y3="5.77469"
                           yFract="0.64376093"
                           z3="7.85221"
                           zFract="0.346675"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08848"
                           xFract="0.14496809"
                           y3="7.98781"
                           yFract="0.89047896"
                           z3="8.00714"
                           zFract="0.34662447"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40161"
                           xFract="0.39532519"
                           y3="5.7652"
                           yFract="0.64270298"
                           z3="8.0165"
                           zFract="0.34698874"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69054"
                           xFract="0.39692093"
                           y3="7.98014"
                           yFract="0.88962391"
                           z3="8.15584"
                           zFract="0.34614014"/>
                     <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="6.21847"
                           xFract="0.56688889"
                           y3="0.61617"
                           yFract="0.06869047"
                           z3="5.68596"
                           zFract="0.24911814"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52931"
                           xFract="0.56938752"
                           y3="2.85299"
                           yFract="0.31805058"
                           z3="5.81501"
                           zFract="0.24768462"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79987"
                           xFract="0.81655587"
                           y3="0.6137"
                           yFract="0.06841511"
                           z3="5.84296"
                           zFract="0.24907609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11447"
                           xFract="0.81984167"
                           y3="2.84289"
                           yFract="0.31692463"
                           z3="5.98957"
                           zFract="0.24847241"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42168"
                           xFract="0.64672378"
                           y3="1.27297"
                           yFract="0.14191036"
                           z3="7.90424"
                           zFract="0.34914033"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.7178"
                           xFract="0.64642234"
                           y3="3.53459"
                           yFract="0.39403517"
                           z3="8.00748"
                           zFract="0.34649093"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97364"
                           xFract="0.89346722"
                           y3="1.2719"
                           yFract="0.14179108"
                           z3="8.00003"
                           zFract="0.34629487"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25333"
                           xFract="0.89146652"
                           y3="3.53552"
                           yFract="0.39413884"
                           z3="8.1586"
                           zFract="0.34629832"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
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                           x3="8.8134"
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                     <bond atomRefs2="a63 a64" order="S"/>
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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.47">
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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="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           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="0.61456"
                           yFract="0.06851099"
                           z3="5.37596"
                           zFract="0.24931363"/>
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                           xFract="0.06990642"
                           y3="2.84547"
                           yFract="0.31721225"
                           z3="5.53363"
                           zFract="0.24935259"/>
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                           y3="0.62746"
                           yFract="0.06994908"
                           z3="5.56125"
                           zFract="0.25058323"/>
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                           xFract="0.31802309"
                           y3="2.85036"
                           yFract="0.31775738"
                           z3="5.69481"
                           zFract="0.24952941"/>
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                           yFract="0.13844"
                           z3="7.58327"
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                           yFract="0.39845088"
                           z3="7.74621"
                           zFract="0.34914394"/>
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                           y3="1.26782"
                           yFract="0.14133624"
                           z3="7.81963"
                           zFract="0.35258218"/>
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                           y3="3.53209"
                           yFract="0.39375647"
                           z3="7.89768"
                           zFract="0.34874796"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
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                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" 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.48">
                  <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="1.08629"
                           xFract="0.07086574"
                           y3="0.61479"
                           yFract="0.06853663"
                           z3="5.37641"
                           zFract="0.24933426"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35727"
                           xFract="0.0698173"
                           y3="2.8461"
                           yFract="0.31728248"
                           z3="5.53372"
                           zFract="0.2493574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66589"
                           xFract="0.3194408"
                           y3="0.62885"
                           yFract="0.07010403"
                           z3="5.5615"
                           zFract="0.25059423"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92701"
                           xFract="0.31798567"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.6947"
                           zFract="0.24952548"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19564"
                           xFract="0.14323755"
                           y3="1.2426"
                           yFract="0.13852472"
                           z3="7.58341"
                           zFract="0.34914385"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50653"
                           xFract="0.14044279"
                           y3="3.57483"
                           yFract="0.39852111"
                           z3="7.74703"
                           zFract="0.3491808"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84914"
                           xFract="0.39835972"
                           y3="1.2674"
                           yFract="0.14128942"
                           z3="7.81912"
                           zFract="0.35255936"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14274"
                           xFract="0.39770861"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89706"
                           zFract="0.34872115"/>
                     <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="3.6376"
                           xFract="0.06970544"
                           y3="5.07682"
                           yFract="0.56596256"
                           z3="5.69866"
                           zFract="0.2497143"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92879"
                           xFract="0.0690024"
                           y3="7.33709"
                           yFract="0.81793687"
                           z3="5.81702"
                           zFract="0.24779428"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22661"
                           xFract="0.32016468"
                           y3="5.07333"
                           yFract="0.5655735"
                           z3="5.85198"
                           zFract="0.24947848"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51289"
                           xFract="0.31863773"
                           y3="7.33989"
                           yFract="0.81824901"
                           z3="5.98378"
                           zFract="0.24819582"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81965"
                           xFract="0.14524146"
                           y3="5.7742"
                           yFract="0.6437063"
                           z3="7.85296"
                           zFract="0.34671314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08798"
                           xFract="0.1448559"
                           y3="7.98896"
                           yFract="0.89060716"
                           z3="8.00917"
                           zFract="0.3467197"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39988"
                           xFract="0.39515186"
                           y3="5.76531"
                           yFract="0.64271525"
                           z3="8.01688"
                           zFract="0.34701146"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68944"
                           xFract="0.39679183"
                           y3="7.98055"
                           yFract="0.88966962"
                           z3="8.15529"
                           zFract="0.3461167"/>
                     <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="6.21915"
                           xFract="0.56697183"
                           y3="0.61586"
                           yFract="0.06865591"
                           z3="5.68541"
                           zFract="0.24909077"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5304"
                           xFract="0.569489"
                           y3="2.85306"
                           yFract="0.31805838"
                           z3="5.81394"
                           zFract="0.24763091"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80092"
                           xFract="0.81663349"
                           y3="0.61413"
                           yFract="0.06846305"
                           z3="5.84224"
                           zFract="0.2490384"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11488"
                           xFract="0.81984076"
                           y3="2.84362"
                           yFract="0.31700601"
                           z3="5.98964"
                           zFract="0.24847331"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42122"
                           xFract="0.64669709"
                           y3="1.27265"
                           yFract="0.14187469"
                           z3="7.90284"
                           zFract="0.34907618"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71787"
                           xFract="0.64644077"
                           y3="3.53438"
                           yFract="0.39401175"
                           z3="8.00755"
                           zFract="0.34649438"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97436"
                           xFract="0.89353682"
                           y3="1.2719"
                           yFract="0.14179108"
                           z3="7.99901"
                           zFract="0.3462447"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25322"
                           xFract="0.89136926"
                           y3="3.53708"
                           yFract="0.39431275"
                           z3="8.15811"
                           zFract="0.34627293"/>
                     <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="8.81088"
                           xFract="0.56875469"
                           y3="5.09525"
                           yFract="0.56801713"
                           z3="5.99216"
                           zFract="0.24859436"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09988"
                           xFract="0.56891671"
                           y3="7.33613"
                           yFract="0.81782985"
                           z3="6.14548"
                           zFract="0.24836139"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40226"
                           xFract="0.81939749"
                           y3="5.09258"
                           yFract="0.56771948"
                           z3="6.15352"
                           zFract="0.24872942"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69181"
                           xFract="0.81917065"
                           y3="7.34142"
                           yFract="0.81841957"
                           z3="6.29803"
                           zFract="0.24806618"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98031"
                           xFract="0.64454516"
                           y3="5.76608"
                           yFract="0.64280108"
                           z3="8.18667"
                           zFract="0.34756984"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27035"
                           xFract="0.64601607"
                           y3="7.9852"
                           yFract="0.890188"
                           z3="8.31957"
                           zFract="0.34640742"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56102"
                           xFract="0.89280215"
                           y3="5.7878"
                           yFract="0.64522242"
                           z3="8.32969"
                           zFract="0.34683023"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85599"
                           xFract="0.8948479"
                           y3="8.00515"
                           yFract="0.89241202"
                           z3="8.48521"
                           zFract="0.34672307"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.03372"
                           xFract="0.17639956"
                           y3="2.10429"
                           yFract="0.2345857"
                           z3="9.76488"
                           zFract="0.44814186"/>
                     <atom elementType="H"
                           id="a66"
                           x3="6.15636"
                           xFract="0.48321424"
                           y3="2.01486"
                           yFract="0.22461606"
                           z3="8.77484"
                           zFract="0.39260082"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 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 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a50 a51" 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.49">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.0863"
                           xFract="0.07086504"
                           y3="0.61482"
                           yFract="0.06853997"
                           z3="5.37647"
                           zFract="0.24933701"/>
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                           id="a10"
                           x3="2.35721"
                           xFract="0.06980761"
                           y3="2.84617"
                           yFract="0.31729028"
                           z3="5.53373"
                           zFract="0.24935793"/>
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                           id="a11"
                           x3="3.66583"
                           xFract="0.31942612"
                           y3="0.62901"
                           yFract="0.07012187"
                           z3="5.56153"
                           zFract="0.25059555"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92697"
                           xFract="0.31798181"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.69469"
                           zFract="0.24952512"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1957"
                           xFract="0.14323835"
                           y3="1.24269"
                           yFract="0.13853475"
                           z3="7.58342"
                           zFract="0.349144"/>
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                           id="a14"
                           x3="3.50656"
                           xFract="0.14044181"
                           y3="3.5749"
                           yFract="0.39852891"
                           z3="7.74712"
                           zFract="0.34918484"/>
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                           id="a15"
                           x3="4.84912"
                           xFract="0.39836056"
                           y3="1.26735"
                           yFract="0.14128385"
                           z3="7.81906"
                           zFract="0.35255667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14272"
                           xFract="0.3977139"
                           y3="3.5308"
                           yFract="0.39361266"
                           z3="7.89699"
                           zFract="0.34871813"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06969589"
                           y3="5.07687"
                           yFract="0.56596813"
                           z3="5.69869"
                           zFract="0.24971583"/>
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                           id="a26"
                           x3="4.92879"
                           xFract="0.0690024"
                           y3="7.33709"
                           yFract="0.81793687"
                           z3="5.81709"
                           zFract="0.24779758"/>
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                           x3="6.22647"
                           xFract="0.32015503"
                           y3="5.07326"
                           yFract="0.56556569"
                           z3="5.85204"
                           zFract="0.24948183"/>
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                           x3="7.51276"
                           xFract="0.31862572"
                           y3="7.33988"
                           yFract="0.8182479"
                           z3="5.98382"
                           zFract="0.24819809"/>
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                           x3="4.81959"
                           xFract="0.14523677"
                           y3="5.77418"
                           yFract="0.64370407"
                           z3="7.85302"
                           zFract="0.34671617"/>
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                           x3="6.08792"
                           xFract="0.1448451"
                           y3="7.98905"
                           yFract="0.8906172"
                           z3="8.00931"
                           zFract="0.34672633"/>
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                           x3="7.39974"
                           xFract="0.39513721"
                           y3="5.76533"
                           yFract="0.64271747"
                           z3="8.01692"
                           zFract="0.34701372"/>
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                           x3="8.68936"
                           xFract="0.39678243"
                           y3="7.98058"
                           yFract="0.88967296"
                           z3="8.15528"
                           zFract="0.34611641"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
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                           zFract="0.15000404"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a43" order="S"/>
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                     <bond atomRefs2="a45 a66" 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"/>
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                     <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.51">
                  <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="1.08681"
                           xFract="0.07091379"
                           y3="0.61483"
                           yFract="0.06854109"
                           z3="5.37606"
                           zFract="0.24931619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35696"
                           xFract="0.06981343"
                           y3="2.84563"
                           yFract="0.31723009"
                           z3="5.53332"
                           zFract="0.24934022"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66563"
                           xFract="0.31939623"
                           y3="0.6292"
                           yFract="0.07014305"
                           z3="5.56102"
                           zFract="0.25057176"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92676"
                           xFract="0.31796151"
                           y3="2.85032"
                           yFract="0.31775293"
                           z3="5.69421"
                           zFract="0.2495031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19523"
                           xFract="0.14315294"
                           y3="1.24341"
                           yFract="0.13861502"
                           z3="7.58278"
                           zFract="0.34911398"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50642"
                           xFract="0.14040051"
                           y3="3.5754"
                           yFract="0.39858465"
                           z3="7.74636"
                           zFract="0.34914857"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8493"
                           xFract="0.39840295"
                           y3="1.2669"
                           yFract="0.14123368"
                           z3="7.81769"
                           zFract="0.35249231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14324"
                           xFract="0.39776139"
                           y3="3.53085"
                           yFract="0.39361823"
                           z3="7.89589"
                           zFract="0.34866468"/>
                     <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="3.63727"
                           xFract="0.06963633"
                           y3="5.07749"
                           yFract="0.56603725"
                           z3="5.6977"
                           zFract="0.24966887"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92905"
                           xFract="0.06901643"
                           y3="7.33729"
                           yFract="0.81795916"
                           z3="5.81752"
                           zFract="0.24781677"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22601"
                           xFract="0.32007225"
                           y3="5.07395"
                           yFract="0.56564261"
                           z3="5.85143"
                           zFract="0.24945325"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51148"
                           xFract="0.31847034"
                           y3="7.34045"
                           yFract="0.81831144"
                           z3="5.98338"
                           zFract="0.24818009"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81915"
                           xFract="0.14513149"
                           y3="5.77531"
                           yFract="0.64383004"
                           z3="7.85354"
                           zFract="0.34674007"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08753"
                           xFract="0.14479796"
                           y3="7.98922"
                           yFract="0.89063615"
                           z3="8.00891"
                           zFract="0.34670831"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39906"
                           xFract="0.39507093"
                           y3="5.76534"
                           yFract="0.64271859"
                           z3="8.0177"
                           zFract="0.34705244"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6888"
                           xFract="0.39670941"
                           y3="7.98092"
                           yFract="0.88971087"
                           z3="8.15618"
                           zFract="0.34615989"/>
                     <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="6.21864"
                           xFract="0.56690199"
                           y3="0.61623"
                           yFract="0.06869716"
                           z3="5.68482"
                           zFract="0.2490638"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53002"
                           xFract="0.56943449"
                           y3="2.85338"
                           yFract="0.31809405"
                           z3="5.81366"
                           zFract="0.24761827"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80108"
                           xFract="0.8166373"
                           y3="0.61434"
                           yFract="0.06848646"
                           z3="5.84217"
                           zFract="0.24903429"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11475"
                           xFract="0.81981042"
                           y3="2.84394"
                           yFract="0.31704168"
                           z3="5.98926"
                           zFract="0.24845523"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42093"
                           xFract="0.6466785"
                           y3="1.27248"
                           yFract="0.14185574"
                           z3="7.90279"
                           zFract="0.34907495"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71748"
                           xFract="0.64639974"
                           y3="3.53444"
                           yFract="0.39401844"
                           z3="8.00729"
                           zFract="0.34648315"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97426"
                           xFract="0.89348495"
                           y3="1.27266"
                           yFract="0.1418758"
                           z3="7.99941"
                           zFract="0.34626258"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25294"
                           xFract="0.89132331"
                           y3="3.53742"
                           yFract="0.39435065"
                           z3="8.15826"
                           zFract="0.34628024"/>
                     <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"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                           yFract="0.31775293"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 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 a66" 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="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>
            </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">-91.27203586</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-91.28622144</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-91.27676439</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5720</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2763380E-05</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08704"
                        xFract="0.07093602"
                        y3="0.61483"
                        yFract="0.06854109"
                        z3="5.37587"
                        zFract="0.24930657"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35685"
                        xFract="0.06981668"
                        y3="2.84538"
                        yFract="0.31720222"
                        z3="5.53312"
                        zFract="0.24933152"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.66554"
                        xFract="0.31938254"
                        y3="0.62929"
                        yFract="0.07015308"
                        z3="5.56078"
                        zFract="0.25056056"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.92667"
                        xFract="0.31795281"
                        y3="2.85032"
                        yFract="0.31775293"
                        z3="5.69399"
                        zFract="0.24949298"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.19501"
                        xFract="0.14311335"
                        y3="1.24374"
                        yFract="0.13865181"
                        z3="7.58248"
                        zFract="0.34909992"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50635"
                        xFract="0.14038097"
                        y3="3.57563"
                        yFract="0.39861029"
                        z3="7.7460"
                        zFract="0.34913142"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84938"
                        xFract="0.39842234"
                        y3="1.26669"
                        yFract="0.14121027"
                        z3="7.81706"
                        zFract="0.35246272"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.14348"
                        xFract="0.39778348"
                        y3="3.53087"
                        yFract="0.39362046"
                        z3="7.89538"
                        zFract="0.34863991"/>
                  <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="3.63715"
                        xFract="0.06960918"
                        y3="5.07777"
                        yFract="0.56606847"
                        z3="5.69724"
                        zFract="0.24964706"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92916"
                        xFract="0.06902151"
                        y3="7.33739"
                        yFract="0.81797031"
                        z3="5.81772"
                        zFract="0.24782571"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2258"
                        xFract="0.32003418"
                        y3="5.07427"
                        yFract="0.56567829"
                        z3="5.85115"
                        zFract="0.24944012"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51089"
                        xFract="0.31839831"
                        y3="7.34072"
                        yFract="0.81834154"
                        z3="5.98318"
                        zFract="0.24817191"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.81895"
                        xFract="0.14508328"
                        y3="5.77583"
                        yFract="0.64388801"
                        z3="7.85378"
                        zFract="0.3467511"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08734"
                        xFract="0.14477571"
                        y3="7.98929"
                        yFract="0.89064395"
                        z3="8.00873"
                        zFract="0.34670025"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39874"
                        xFract="0.39503944"
                        y3="5.76535"
                        yFract="0.6427197"
                        z3="8.01805"
                        zFract="0.34706985"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.68855"
                        xFract="0.39667636"
                        y3="7.98108"
                        yFract="0.8897287"
                        z3="8.1566"
                        zFract="0.34618015"/>
                  <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="6.21839"
                        xFract="0.56686783"
                        y3="0.61641"
                        yFract="0.06871722"
                        z3="5.68457"
                        zFract="0.24905244"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52981"
                        xFract="0.56940642"
                        y3="2.85352"
                        yFract="0.31810966"
                        z3="5.81358"
                        zFract="0.24761487"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.80111"
                        xFract="0.81663576"
                        y3="0.61442"
                        yFract="0.06849538"
                        z3="5.84218"
                        zFract="0.24903454"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.11468"
                        xFract="0.81979644"
                        y3="2.84407"
                        yFract="0.31705618"
                        z3="5.98908"
                        zFract="0.24844673"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42085"
                        xFract="0.64667576"
                        y3="1.27239"
                        yFract="0.1418457"
                        z3="7.9028"
                        zFract="0.3490758"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.7173"
                        xFract="0.64638012"
                        y3="3.53448"
                        yFract="0.3940229"
                        z3="8.00716"
                        zFract="0.34647747"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97418"
                        xFract="0.89345778"
                        y3="1.27301"
                        yFract="0.14191482"
                        z3="7.99963"
                        zFract="0.34627259"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.25282"
                        xFract="0.89130616"
                        y3="3.53752"
                        yFract="0.3943618"
                        z3="8.15834"
                        zFract="0.34628419"/>
                  <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"
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                  <bond atomRefs2="a47 a48" order="S"/>
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                  <bond atomRefs2="a48 a63" order="S"/>
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                  <bond atomRefs2="a49 a50" order="S"/>
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                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
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                  <bond atomRefs2="a53 a55" order="S"/>
                  <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"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="HBrCu64">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4146.847999999995</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
