<?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">
         <dummy/>
         <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">2025-08-19T14:09:55.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">13.710827103413566</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">88.68</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">40.89</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="-2.61695165"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.16717635"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="-5.20805865"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="-3.91008365"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.24631485"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="-6.50119065"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="-3.78221558"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.33556833"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="-6.37332258"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="-5.07534758"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.41470683"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="-7.66645458"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="-1.04357619"
                        xFract="0.06709502"
                        y3="0.60283108"
                        yFract="0.06720345"
                        z3="-5.34504807"
                        zFract="0.25001237"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="-3.64881683"
                        xFract="0.06922666"
                        y3="2.84808071"
                        yFract="0.31750329"
                        z3="-5.3869097"
                        zFract="0.24821849"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="-2.34487708"
                        xFract="0.31826566"
                        y3="0.60466047"
                        yFract="0.06740739"
                        z3="-5.39350754"
                        zFract="0.24854535"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="-4.9475308"
                        xFract="0.31853619"
                        y3="2.85600287"
                        yFract="0.31838645"
                        z3="-5.51893787"
                        zFract="0.25070934"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="-2.21206435"
                        xFract="0.13820873"
                        y3="1.29578077"
                        yFract="0.1444533"
                        z3="-7.41903416"
                        zFract="0.34558558"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="-4.83576393"
                        xFract="0.1482639"
                        y3="3.52153476"
                        yFract="0.39257977"
                        z3="-7.51907197"
                        zFract="0.34644886"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="-3.51544765"
                        xFract="0.39125826"
                        y3="1.29100116"
                        yFract="0.14392047"
                        z3="-7.56713429"
                        zFract="0.34879953"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="-6.10020835"
                        xFract="0.39398212"
                        y3="3.51587453"
                        yFract="0.39194877"
                        z3="-7.6331131"
                        zFract="0.34816783"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="-7.79916565"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="-10.39027265"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="-9.09229765"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="-11.68340465"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="-8.96442958"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="-11.55553658"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="-10.25756158"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="-12.84866858"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="-6.24684947"
                        xFract="0.06758654"
                        y3="5.10397713"
                        yFract="0.56899003"
                        z3="-5.48762741"
                        zFract="0.24923823"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="-8.83774998"
                        xFract="0.0665519"
                        y3="7.35099022"
                        yFract="0.81948646"
                        z3="-5.56257747"
                        zFract="0.24904878"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="-7.53600194"
                        xFract="0.31797795"
                        y3="5.09878067"
                        yFract="0.56841073"
                        z3="-5.5599034"
                        zFract="0.24891747"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="-10.1192061"
                        xFract="0.31906495"
                        y3="7.32963468"
                        yFract="0.81710575"
                        z3="-5.67933168"
                        zFract="0.25082037"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="-7.39572721"
                        xFract="0.14187755"
                        y3="5.76573039"
                        yFract="0.64276211"
                        z3="-7.59307454"
                        zFract="0.3462993"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="-10.01276464"
                        xFract="0.14354406"
                        y3="8.02327222"
                        yFract="0.89443228"
                        z3="-7.70787361"
                        zFract="0.34793088"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="-8.70742921"
                        xFract="0.39208621"
                        y3="5.7808683"
                        yFract="0.64444968"
                        z3="-7.73548489"
                        zFract="0.34925424"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="-11.29528968"
                        xFract="0.39357584"
                        y3="8.0139498"
                        yFract="0.89339302"
                        z3="-7.82110281"
                        zFract="0.34955328"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="-5.20321565"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.32545335"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="-7.79432265"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="-6.49634765"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="-1.40459185"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="-9.08745465"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="-6.36847958"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.49384533"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="-8.95958658"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="-7.66161158"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="-3.57298383"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="-10.25271858"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="-3.65212233"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="-3.62984019"
                        xFract="0.56709502"
                        y3="0.60283108"
                        yFract="0.06720345"
                        z3="-5.50332507"
                        zFract="0.25001237"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="-6.23508083"
                        xFract="0.56922666"
                        y3="2.84808071"
                        yFract="0.31750329"
                        z3="-5.5451867"
                        zFract="0.24821849"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="-4.93114108"
                        xFract="0.81826566"
                        y3="0.60466047"
                        yFract="0.06740739"
                        z3="-5.55178454"
                        zFract="0.24854535"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="-7.5337948"
                        xFract="0.81853619"
                        y3="2.85600287"
                        yFract="0.31838645"
                        z3="-5.67721487"
                        zFract="0.25070934"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="-4.79832835"
                        xFract="0.63820873"
                        y3="1.29578077"
                        yFract="0.1444533"
                        z3="-7.57731116"
                        zFract="0.34558558"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="-7.42202793"
                        xFract="0.6482639"
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                        yFract="0.39257977"
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                  <atom elementType="Cu"
                        id="a47"
                        x3="-6.10171165"
                        xFract="0.89125826"
                        y3="1.29100116"
                        yFract="0.14392047"
                        z3="-7.72541129"
                        zFract="0.34879953"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="-8.68647235"
                        xFract="0.89398212"
                        y3="3.51587453"
                        yFract="0.39194877"
                        z3="-7.7913901"
                        zFract="0.34816783"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="-10.38542965"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.48373035"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="-12.97653665"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="-11.67856165"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="-1.56286885"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="-14.26966865"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="-1.64200735"
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                        id="a53"
                        x3="-11.55069358"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.65212233"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="-14.14180058"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.73126083"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="-12.84382558"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="-3.73126083"
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                        id="a56"
                        x3="-15.43493258"
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                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="-3.81039933"
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                        id="a57"
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                        y3="5.10397713"
                        yFract="0.56899003"
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                        id="a58"
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                        id="a59"
                        x3="-10.12226594"
                        xFract="0.81797795"
                        y3="5.09878067"
                        yFract="0.56841073"
                        z3="-5.7181804"
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                        id="a60"
                        x3="-12.7054701"
                        xFract="0.81906495"
                        y3="7.32963468"
                        yFract="0.81710575"
                        z3="-5.83760868"
                        zFract="0.25082037"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="-9.98199121"
                        xFract="0.64187755"
                        y3="5.76573039"
                        yFract="0.64276211"
                        z3="-7.75135154"
                        zFract="0.3462993"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="-12.59902864"
                        xFract="0.64354406"
                        y3="8.02327222"
                        yFract="0.89443228"
                        z3="-7.86615061"
                        zFract="0.34793088"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="-11.29369321"
                        xFract="0.89208621"
                        y3="5.7808683"
                        yFract="0.64444968"
                        z3="-7.89376189"
                        zFract="0.34925424"/>
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                        z3="-7.97937981"
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                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
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                  <bond atomRefs2="a10 a14" order="S"/>
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                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
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                  <bond atomRefs2="a11 a13" order="S"/>
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                  <bond atomRefs2="a13 a66" order="S"/>
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                  <bond atomRefs2="a14 a16" order="S"/>
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                  <bond atomRefs2="a14 a47" order="S"/>
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                  <bond atomRefs2="a15 a69" order="S"/>
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                  <bond atomRefs2="a16 a48" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a36" order="S"/>
                  <bond atomRefs2="a17 a49" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
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                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a18 a51" order="S"/>
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                  <bond atomRefs2="a19 a21" order="S"/>
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                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
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                  <bond atomRefs2="a21 a40" order="S"/>
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                  <bond atomRefs2="a21 a23" order="S"/>
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                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a21 a28" order="S"/>
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                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a55" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
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                  <bond atomRefs2="a23 a49" order="S"/>
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                  <bond atomRefs2="a23 a59" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a28" order="S"/>
                  <bond atomRefs2="a23 a58" order="S"/>
                  <bond atomRefs2="a24 a56" order="S"/>
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                  <bond atomRefs2="a24 a50" order="S"/>
                  <bond atomRefs2="a24 a52" order="S"/>
                  <bond atomRefs2="a24 a53" order="S"/>
                  <bond atomRefs2="a24 a55" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a58" order="S"/>
                  <bond atomRefs2="a26 a57" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a59" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a46" order="S"/>
                  <bond atomRefs2="a27 a42" order="S"/>
                  <bond atomRefs2="a27 a57" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a59" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a58" order="S"/>
                  <bond atomRefs2="a28 a60" order="S"/>
                  <bond atomRefs2="a28 a59" order="S"/>
                  <bond atomRefs2="a28 a61" order="S"/>
                  <bond atomRefs2="a28 a57" order="S"/>
                  <bond atomRefs2="a28 a53" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a57" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a61" order="S"/>
                  <bond atomRefs2="a29 a65" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a62" order="S"/>
                  <bond atomRefs2="a30 a58" order="S"/>
                  <bond atomRefs2="a30 a63" order="S"/>
                  <bond atomRefs2="a30 a61" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a63" order="S"/>
                  <bond atomRefs2="a31 a59" order="S"/>
                  <bond atomRefs2="a31 a61" order="S"/>
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                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a69" order="S"/>
                  <bond atomRefs2="a46 a67" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a47 a69" order="S"/>
                  <bond atomRefs2="a48 a70" order="S"/>
                  <bond atomRefs2="a48 a57" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a48 a67" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a55" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a58" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a61 a68" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a65 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a67 a70" order="S"/>
               </bondArray>
               <formula concise="Br6Cu64">
                  <atomArray count="6 64" elementType="Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4546.367999999997</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">0.0200</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">746.0000</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="2">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Br</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 79.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.1">
                  <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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
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                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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"
                           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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
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                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
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                           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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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"/>
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.06740734"
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                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a57" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
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                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           yFract="0.39257924"
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                           yFract="0.14392034"
                           z3="7.73655"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
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                  <formula concise="Br6Cu64">
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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="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.31750321"
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                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
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                           y3="3.52153"
                           yFract="0.39257924"
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                           yFract="0.14392034"
                           z3="7.73655"
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                           yFract="0.39194826"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
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                  <formula concise="Br6Cu64">
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                     <scalar units="unit:dalton">4546.367999999997</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"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
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                           yFract="0.31750321"
                           z3="5.50933"
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                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           x3="2.17417"
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                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
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                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
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                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           x3="7.77327"
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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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                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.62271"
                           zFract="0.4436321"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.44546"
                           xFract="0.49192828"
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           yFract="0.39257924"
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                           z3="7.73655"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.64271"
                           zFract="0.44457509"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.42546"
                           xFract="0.48999499"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.00951"
                           zFract="0.4436674"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.41324"
                           xFract="0.6276561"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.33511"
                           zFract="0.44585213"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30966"
                           xFract="0.76925103"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.95926"
                           zFract="0.4445749"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.61799"
                           xFract="0.99192847"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.32606"
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.16">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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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                           x3="3.77278"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           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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                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
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                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
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                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
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                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
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                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
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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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                           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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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
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                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
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                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
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                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
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                           xFract="0.14187712"
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                           yFract="0.64276207"
                           z3="7.84146"
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                           xFract="0.14354414"
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                           yFract="0.89443203"
                           z3="8.03645"
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.64271"
                           zFract="0.44457509"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.44546"
                           xFract="0.4930389"
                           y3="4.08191"
                           yFract="0.45505026"
                           z3="10.00951"
                           zFract="0.44364309"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.41324"
                           xFract="0.6276561"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.33511"
                           zFract="0.44585213"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30966"
                           xFract="0.76925103"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.95926"
                           zFract="0.4445749"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.61799"
                           xFract="0.99192847"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.32606"
                           zFract="0.4436095"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.18">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
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                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
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                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
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                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
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                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
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                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
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                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
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                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
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                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
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                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
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                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
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                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.64271"
                           zFract="0.44457509"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="7.44546"
                           xFract="0.49192828"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="9.98951"
                           zFract="0.4426667"/>
                     <atom elementType="Br"
                           id="a68"
                           x3="10.41324"
                           xFract="0.6276561"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.33511"
                           zFract="0.44585213"/>
                     <atom elementType="Br"
                           id="a69"
                           x3="8.30966"
                           xFract="0.76925103"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.95926"
                           zFract="0.4445749"/>
                     <atom elementType="Br"
                           id="a70"
                           x3="12.61799"
                           xFract="0.99192847"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.32606"
                           zFract="0.4436095"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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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                           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"
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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"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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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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                           id="a23"
                           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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                           x3="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
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                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
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                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
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                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
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                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
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                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
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                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
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                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
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                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.64271"
                           zFract="0.44457509"/>
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                           id="a67"
                           x3="7.44546"
                           xFract="0.49192828"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.00951"
                           zFract="0.44360969"/>
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                           id="a68"
                           x3="10.39324"
                           xFract="0.62572281"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.33511"
                           zFract="0.44590984"/>
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                           id="a69"
                           x3="8.30966"
                           xFract="0.76925103"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.95926"
                           zFract="0.4445749"/>
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                           x3="12.61799"
                           xFract="0.99192847"
                           y3="4.10191"
                           yFract="0.45727985"
                           z3="10.32606"
                           zFract="0.4436095"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
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               <molecule id="calculation.position.22">
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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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
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                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
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                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
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                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
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                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
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                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
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                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
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                           z3="5.83215"
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                           z3="1.27381"
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                           z3="3.80624"
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                           zFract="0.15000404"/>
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                     <bond atomRefs2="a48 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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>
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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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
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                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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>
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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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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"
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                  <formula concise="Br6Cu64">
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                           yFract="0.49343384"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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"/>
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                  <formula concise="Br6Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31838613"
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                           yFract="0.39257924"
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                           yFract="0.14392034"
                           z3="7.73655"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
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                  <formula concise="Br6Cu64">
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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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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60283"
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                           z3="5.38756"
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                           yFract="0.31750321"
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                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
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                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
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                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
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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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                           xFract="0.4184344"
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                     <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 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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>
                     <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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
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                           id="a63"
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                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</scalar>
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               <molecule id="calculation.position.35">
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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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                           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"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04041"
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                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
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                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
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                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
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                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
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                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
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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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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
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                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a70" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a68" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a68" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a70" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Br6Cu64">
                     <atomArray count="6 64" elementType="Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4546.367999999997</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="1.04041"
                           xFract="0.06709492"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.38756"
                           zFract="0.25001234"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3523"
                           xFract="0.06922693"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.50933"
                           zFract="0.24821846"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63984"
                           xFract="0.31826599"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93597"
                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17417"
                           xFract="0.13820902"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.50851"
                           zFract="0.34558548"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.55682"
                           xFract="0.14826386"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
                           zFract="0.34644896"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78923"
                           xFract="0.39125801"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09554"
                           xFract="0.39398235"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="7.8819"
                           zFract="0.34816771"/>
                     <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="3.63128"
                           xFract="0.06758629"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="5.68914"
                           zFract="0.24923831"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91142"
                           xFract="0.06655146"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="5.84306"
                           zFract="0.24904896"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21861"
                           xFract="0.3179781"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="5.84049"
                           zFract="0.24891731"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51142"
                           xFract="0.31906539"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.03899"
                           zFract="0.25082032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77998"
                           xFract="0.14187712"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="7.84146"
                           zFract="0.34629953"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09412"
                           xFract="0.14354414"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.03645"
                           zFract="0.34793092"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3771"
                           xFract="0.39208577"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.0636"
                           zFract="0.34925404"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67536"
                           xFract="0.39357605"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.2285"
                           zFract="0.34955337"/>
                     <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="6.21294"
                           xFract="0.56709512"
                           y3="0.60283"
                           yFract="0.06720333"
                           z3="5.70411"
                           zFract="0.25001214"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52483"
                           xFract="0.56922712"
                           y3="2.84808"
                           yFract="0.31750321"
                           z3="5.82588"
                           zFract="0.24821826"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81236"
                           xFract="0.81826521"
                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.83215"
                           zFract="0.24854546"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1085"
                           xFract="0.81853657"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="6.03711"
                           zFract="0.25070923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3467"
                           xFract="0.63820921"
                           y3="1.29578"
                           yFract="0.14445321"
                           z3="7.82507"
                           zFract="0.34558576"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72935"
                           xFract="0.64826405"
                           y3="3.52153"
                           yFract="0.39257924"
                           z3="8.00683"
                           zFract="0.34644877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96176"
                           xFract="0.8912582"
                           y3="1.2910"
                           yFract="0.14392034"
                           z3="8.0531"
                           zFract="0.34879948"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26807"
                           xFract="0.89398254"
                           y3="3.51587"
                           yFract="0.39194826"
                           z3="8.19846"
                           zFract="0.34816799"/>
                     <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="8.80381"
                           xFract="0.56758648"
                           y3="5.10398"
                           yFract="0.56899035"
                           z3="6.00569"
                           zFract="0.24923812"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08395"
                           xFract="0.56655165"
                           y3="7.35099"
                           yFract="0.81948644"
                           z3="6.15961"
                           zFract="0.24904877"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39114"
                           xFract="0.81797829"
                           y3="5.09878"
                           yFract="0.56841066"
                           z3="6.15705"
                           zFract="0.24891759"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68395"
                           xFract="0.81906558"
                           y3="7.32963"
                           yFract="0.81710523"
                           z3="6.35555"
                           zFract="0.2508206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95251"
                           xFract="0.64187732"
                           y3="5.76573"
                           yFract="0.64276207"
                           z3="8.15801"
                           zFract="0.34629934"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26665"
                           xFract="0.64354434"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.3530"
                           zFract="0.34793073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54963"
                           xFract="0.89208597"
                           y3="5.78087"
                           yFract="0.64444987"
                           z3="8.38016"
                           zFract="0.34925431"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84789"
                           xFract="0.89357624"
                           y3="8.01395"
                           yFract="0.89339304"
                           z3="8.54505"
                           zFract="0.34955318"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="5.24071"
                           xFract="0.1276559"
                           y3="6.82383"
                           yFract="0.76071878"
                           z3="10.01856"
                           zFract="0.44585232"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="3.13713"
                           xFract="0.26925084"
                           y3="0.61224"
                           yFract="0.06825235"
                           z3="9.64271"
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                  <formula concise="Br6Cu64">
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                     <scalar units="unit:dalton">4546.367999999997</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"
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                           yFract="0.41843362"
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                           yFract="0.16843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.31750321"
                           z3="5.50933"
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                           y3="0.60466"
                           yFract="0.06740734"
                           z3="5.51559"
                           zFract="0.24854516"/>
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                           xFract="0.31853637"
                           y3="2.8560"
                           yFract="0.31838613"
                           z3="5.72056"
                           zFract="0.25070943"/>
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                           y3="1.29578"
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                           z3="7.50851"
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                           y3="3.52153"
                           yFract="0.39257924"
                           z3="7.69028"
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                           yFract="0.14392034"
                           z3="7.73655"
                           zFract="0.34879967"/>
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                           y3="3.51587"
                           yFract="0.39194826"
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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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                           xFract="0.4184344"
                           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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                  </bondArray>
                  <formula concise="Br6Cu64">
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                  </module>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.70523305</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-93.65795787</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-93.68947466</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.2376</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.9846663E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.04041"
                        xFract="0.06709492"
                        y3="0.60283"
                        yFract="0.06720333"
                        z3="5.38756"
                        zFract="0.25001234"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3523"
                        xFract="0.06922693"
                        y3="2.84808"
                        yFract="0.31750321"
                        z3="5.50933"
                        zFract="0.24821846"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63984"
                        xFract="0.31826599"
                        y3="0.60466"
                        yFract="0.06740734"
                        z3="5.51559"
                        zFract="0.24854516"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93597"
                        xFract="0.31853637"
                        y3="2.8560"
                        yFract="0.31838613"
                        z3="5.72056"
                        zFract="0.25070943"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.17417"
                        xFract="0.13820902"
                        y3="1.29578"
                        yFract="0.14445321"
                        z3="7.50851"
                        zFract="0.34558548"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.55682"
                        xFract="0.14826386"
                        y3="3.52153"
                        yFract="0.39257924"
                        z3="7.69028"
                        zFract="0.34644896"/>
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                        id="a15"
                        x3="4.78923"
                        xFract="0.39125801"
                        y3="1.2910"
                        yFract="0.14392034"
                        z3="7.73655"
                        zFract="0.34879967"/>
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                        id="a16"
                        x3="6.09554"
                        xFract="0.39398235"
                        y3="3.51587"
                        yFract="0.39194826"
                        z3="7.8819"
                        zFract="0.34816771"/>
                  <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"/>
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                        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"/>
                  <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="3.63128"
                        xFract="0.06758629"
                        y3="5.10398"
                        yFract="0.56899035"
                        z3="5.68914"
                        zFract="0.24923831"/>
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                        id="a26"
                        x3="4.91142"
                        xFract="0.06655146"
                        y3="7.35099"
                        yFract="0.81948644"
                        z3="5.84306"
                        zFract="0.24904896"/>
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                        id="a27"
                        x3="6.21861"
                        xFract="0.3179781"
                        y3="5.09878"
                        yFract="0.56841066"
                        z3="5.84049"
                        zFract="0.24891731"/>
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                        id="a28"
                        x3="7.51142"
                        xFract="0.31906539"
                        y3="7.32963"
                        yFract="0.81710523"
                        z3="6.03899"
                        zFract="0.25082032"/>
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                        id="a29"
                        x3="4.77998"
                        xFract="0.14187712"
                        y3="5.76573"
                        yFract="0.64276207"
                        z3="7.84146"
                        zFract="0.34629953"/>
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                        y3="8.02327"
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                        z3="8.03645"
                        zFract="0.34793092"/>
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                        y3="5.78087"
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                        zFract="0.34925404"/>
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                        xFract="0.39357605"
                        y3="8.01395"
                        yFract="0.89339304"
                        z3="8.2285"
                        zFract="0.34955337"/>
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                        y3="1.51089"
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                        z3="1.59037"
                        zFract="0.05000415"/>
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                        z3="1.74864"
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                        id="a35"
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                        z3="1.74864"
                        zFract="0.0500038"/>
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                        id="a37"
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                        y3="2.18366"
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                        z3="3.80624"
                        zFract="0.1500039"/>
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                        id="a38"
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                        z3="3.96452"
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                        id="a39"
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                        z3="3.96452"
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                        id="a40"
                        x3="12.81986"
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                        z3="4.1228"
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                        id="a41"
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                        y3="0.60283"
                        yFract="0.06720333"
                        z3="5.70411"
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                        y3="2.84808"
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                        z3="5.82588"
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
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                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
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                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a55 a60" order="S"/>
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                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a60 a62" order="S"/>
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                  <bond atomRefs2="a61 a63" order="S"/>
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               <formula concise="Br6Cu64">
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               </formula>
               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
