<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T09:33:59.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.06892944"
                        xFract="0.06934463"
                        y3="0.61196206"
                        yFract="0.06822137"
                        z3="5.40664958"
                        zFract="0.25081486"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3621329"
                        xFract="0.06968622"
                        y3="2.85692546"
                        yFract="0.3184893"
                        z3="5.51467809"
                        zFract="0.24842747"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64964653"
                        xFract="0.31772056"
                        y3="0.63155253"
                        yFract="0.07040531"
                        z3="5.51369331"
                        zFract="0.24838252"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9458942"
                        xFract="0.31888655"
                        y3="2.86696935"
                        yFract="0.31960899"
                        z3="5.70075052"
                        zFract="0.24972846"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.21232233"
                        xFract="0.1428253"
                        y3="1.2790632"
                        yFract="0.14258963"
                        z3="7.57670568"
                        zFract="0.34871871"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52944052"
                        xFract="0.14289331"
                        y3="3.57058223"
                        yFract="0.39804757"
                        z3="7.73923222"
                        zFract="0.34875412"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82680595"
                        xFract="0.39521701"
                        y3="1.28511614"
                        yFract="0.14326441"
                        z3="7.73551178"
                        zFract="0.34865212"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12568793"
                        xFract="0.39573159"
                        y3="3.53684911"
                        yFract="0.39428701"
                        z3="7.85906772"
                        zFract="0.34696915"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.6323171"
                        xFract="0.06810996"
                        y3="5.09635511"
                        yFract="0.56814033"
                        z3="5.73955844"
                        zFract="0.25162526"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.91182998"
                        xFract="0.06608473"
                        y3="7.36010847"
                        yFract="0.82050296"
                        z3="5.82320365"
                        zFract="0.24809633"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22200808"
                        xFract="0.31825034"
                        y3="5.0997926"
                        yFract="0.56852354"
                        z3="5.80206344"
                        zFract="0.24709402"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51363858"
                        xFract="0.31979697"
                        y3="7.32031765"
                        yFract="0.81606709"
                        z3="5.98655405"
                        zFract="0.24835714"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80662078"
                        xFract="0.14260667"
                        y3="5.79896674"
                        yFract="0.64646729"
                        z3="7.88130549"
                        zFract="0.34804585"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.11942544"
                        xFract="0.1471191"
                        y3="8.00294233"
                        yFract="0.89216591"
                        z3="8.03563251"
                        zFract="0.34785331"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36267649"
                        xFract="0.39144363"
                        y3="5.76732629"
                        yFract="0.64294002"
                        z3="8.16074729"
                        zFract="0.35389873"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67082545"
                        xFract="0.39315279"
                        y3="8.01367863"
                        yFract="0.89336279"
                        z3="8.10769604"
                        zFract="0.34387105"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22381725"
                        xFract="0.56780547"
                        y3="0.60897237"
                        yFract="0.06788808"
                        z3="5.7375262"
                        zFract="0.25154606"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52316576"
                        xFract="0.56966929"
                        y3="2.83722044"
                        yFract="0.31629259"
                        z3="5.82455316"
                        zFract="0.24817864"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82332736"
                        xFract="0.81861999"
                        y3="0.61736242"
                        yFract="0.0688234"
                        z3="5.83692303"
                        zFract="0.24871765"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08678418"
                        xFract="0.81627134"
                        y3="2.85899068"
                        yFract="0.31871953"
                        z3="6.00768986"
                        zFract="0.24937975"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39304676"
                        xFract="0.64283646"
                        y3="1.29312997"
                        yFract="0.14415779"
                        z3="7.88701559"
                        zFract="0.34837716"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.68234996"
                        xFract="0.6419136"
                        y3="3.55407421"
                        yFract="0.39620726"
                        z3="8.03598753"
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                  <atom elementType="Cu"
                        id="a47"
                        x3="10.01144984"
                        xFract="0.89430445"
                        y3="1.32263991"
                        yFract="0.14744755"
                        z3="8.04686551"
                        zFract="0.3483093"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26671077"
                        xFract="0.89255945"
                        y3="3.53913087"
                        yFract="0.39454138"
                        z3="8.11333936"
                        zFract="0.34411966"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
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                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.80918557"
                        xFract="0.56689606"
                        y3="5.1257705"
                        yFract="0.57141955"
                        z3="6.01783515"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.40297144"
                        xFract="0.81837954"
                        y3="5.11214964"
                        yFract="0.5699011"
                        z3="6.14518221"
                        zFract="0.24830156"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.69049598"
                        xFract="0.81857794"
                        y3="7.34980615"
                        yFract="0.81935446"
                        z3="6.33788039"
                        zFract="0.2499349"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.94653648"
                        xFract="0.6414153"
                        y3="5.76365172"
                        yFract="0.64253038"
                        z3="8.1956295"
                        zFract="0.34809379"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.23754121"
                        xFract="0.64062029"
                        y3="8.02525554"
                        yFract="0.89465338"
                        z3="8.36678257"
                        zFract="0.34866125"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.5835386"
                        xFract="0.89626722"
                        y3="5.76459996"
                        yFract="0.64263609"
                        z3="8.3775947"
                        zFract="0.34906269"/>
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               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 2</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
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                  <formula concise="H2Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.40665"
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                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
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                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
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                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
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                           z3="7.73923"
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                           yFract="0.14326484"
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                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39614"
                           xFract="0.21685922"
                           y3="2.00657"
                           yFract="0.2236919"
                           z3="9.74348"
                           zFract="0.4462503"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62753"
                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44573804"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.09925"
                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
                           zFract="0.4459742"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99123"
                           xFract="0.21556947"
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                           yFract="0.72987345"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="5.51468"
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                           y3="0.63155"
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                           z3="5.51369"
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                           z3="7.73923"
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                           yFract="0.14326484"
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                           z3="7.85907"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.76348"
                           zFract="0.44722669"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62753"
                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44573804"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.09925"
                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
                           zFract="0.4459742"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99123"
                           xFract="0.21556947"
                           y3="6.54714"
                           yFract="0.72987345"
                           z3="8.93817"
                           zFract="0.39320884"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.35332"
                           xFract="0.47853414"
                           y3="4.18272"
                           yFract="0.46628853"
                           z3="8.93576"
                           zFract="0.39311373"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
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                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
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                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
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                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
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                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
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                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
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                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
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                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="5.73956"
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                           yFract="0.82050313"
                           z3="5.8232"
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                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
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                           y3="7.32032"
                           yFract="0.81606735"
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                           yFract="0.64646765"
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                           yFract="0.89216565"
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                           y3="5.76733"
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                           z3="8.16075"
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                           yFract="0.89336294"
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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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                           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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
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                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
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                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
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                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
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                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.74348"
                           zFract="0.4462837"/>
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                           xFract="0.80791954"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44568033"/>
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                           x3="11.09925"
                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
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                           x3="5.99123"
                           xFract="0.21556947"
                           y3="6.54714"
                           yFract="0.72987345"
                           z3="8.93817"
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                           xFract="0.47853414"
                           y3="4.18272"
                           yFract="0.46628853"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
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                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
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                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
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                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
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                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
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                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           yFract="0.06788782"
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                           z3="5.82455"
                           zFract="0.24817848"/>
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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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.12">
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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"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
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                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
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                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
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                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
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                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
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                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
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                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           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"/>
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                           id="a41"
                           x3="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
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                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
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                  <formula concise="H2Br3Cu64">
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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"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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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 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
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               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
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                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
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                  <formula concise="H2Br3Cu64">
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
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                           yFract="0.57141949"
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                  <formula concise="H2Br3Cu64">
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           z3="5.51369"
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                           yFract="0.31960906"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58354"
                           xFract="0.89626735"
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                  <formula concise="H2Br3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.19">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           yFract="0.31848981"
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                           y3="0.63155"
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                           z3="5.51369"
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                           z3="1.74864"
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                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.74348"
                           zFract="0.4462837"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62753"
                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44573804"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.09925"
                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.34474"
                           zFract="0.44503121"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99123"
                           xFract="0.21556947"
                           y3="6.54714"
                           yFract="0.72987345"
                           z3="8.93817"
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                  <formula concise="H2Br3Cu64">
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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="0.31848981"
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                           y3="0.63155"
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                           z3="5.51369"
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                           yFract="0.31960906"
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                           yFract="0.39804732"
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                           yFract="0.14326484"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
                     <atom elementType="Br"
                           id="a65"
                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.74348"
                           zFract="0.4462837"/>
                     <atom elementType="Br"
                           id="a66"
                           x3="8.62753"
                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44573804"/>
                     <atom elementType="Br"
                           id="a67"
                           x3="11.09925"
                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
                           zFract="0.4459742"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.97123"
                           xFract="0.21363618"
                           y3="6.54714"
                           yFract="0.72987345"
                           z3="8.93817"
                           zFract="0.39326655"/>
                     <atom elementType="H"
                           id="a69"
                           x3="7.35332"
                           xFract="0.47853414"
                           y3="4.18272"
                           yFract="0.46628853"
                           z3="8.93576"
                           zFract="0.39311373"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.23">
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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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
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                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
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                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
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                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
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                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
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                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
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                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
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                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           z3="3.80624"
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                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           z3="5.73956"
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                           yFract="0.82050313"
                           z3="5.8232"
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                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
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                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
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                           y3="5.79897"
                           yFract="0.64646765"
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                           z3="8.16075"
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                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
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                           yFract="0.41843362"
                           z3="1.74864"
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                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
                           z3="6.01784"
                           zFract="0.24975907"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11359"
                           xFract="0.56984771"
                           y3="7.34323"
                           yFract="0.81862135"
                           z3="6.15017"
                           zFract="0.24853111"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40297"
                           xFract="0.81837938"
                           y3="5.11215"
                           yFract="0.56990114"
                           z3="6.14518"
                           zFract="0.24830146"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6905"
                           xFract="0.81857811"
                           y3="7.34981"
                           yFract="0.81935489"
                           z3="6.33788"
                           zFract="0.24993486"/>
                     <atom elementType="Cu"
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                           x3="9.94654"
                           xFract="0.64141574"
                           y3="5.76365"
                           yFract="0.64253019"
                           z3="8.19563"
                           zFract="0.34809381"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23754"
                           xFract="0.64061993"
                           y3="8.02526"
                           yFract="0.89465388"
                           z3="8.36678"
                           zFract="0.34866112"/>
                     <atom elementType="Cu"
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                           x3="12.58354"
                           xFract="0.89626735"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="8.37759"
                           zFract="0.34906246"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86634"
                           xFract="0.89486603"
                           y3="8.02284"
                           yFract="0.8943841"
                           z3="8.50335"
                           zFract="0.34751895"/>
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                           x3="3.39614"
                           xFract="0.21796984"
                           y3="1.98657"
                           yFract="0.2214623"
                           z3="9.74348"
                           zFract="0.4462837"/>
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                           xFract="0.80598625"
                           y3="0.50404"
                           yFract="0.05619025"
                           z3="9.99955"
                           zFract="0.44573804"/>
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                           xFract="0.71739418"
                           y3="6.40199"
                           yFract="0.71369216"
                           z3="10.36474"
                           zFract="0.4459742"/>
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                           id="a68"
                           x3="5.99123"
                           xFract="0.21668009"
                           y3="6.52714"
                           yFract="0.72764385"
                           z3="8.93817"
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                           xFract="0.47853414"
                           y3="4.18272"
                           yFract="0.46628853"
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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"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.25">
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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"/>
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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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
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                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
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                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
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                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
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                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
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                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
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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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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"/>
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                           yFract="0.06788782"
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                           zFract="0.25154624"/>
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                           z3="5.82455"
                           zFract="0.24817848"/>
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                     <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"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
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                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
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                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
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                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
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                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
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                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
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                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                  <formula concise="H2Br3Cu64">
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                           yFract="0.31960906"
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a66" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H2Br3Cu64">
                     <atomArray count="2 3 64" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4306.655999999995</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06893"
                           xFract="0.0693448"
                           y3="0.61196"
                           yFract="0.06822114"
                           z3="5.40665"
                           zFract="0.25081488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36213"
                           xFract="0.06968569"
                           y3="2.85693"
                           yFract="0.31848981"
                           z3="5.51468"
                           zFract="0.24842756"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64965"
                           xFract="0.31772104"
                           y3="0.63155"
                           yFract="0.07040503"
                           z3="5.51369"
                           zFract="0.24838236"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94589"
                           xFract="0.31888611"
                           y3="2.86697"
                           yFract="0.31960906"
                           z3="5.70075"
                           zFract="0.24972845"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21232"
                           xFract="0.14282525"
                           y3="1.27906"
                           yFract="0.14258927"
                           z3="7.57671"
                           zFract="0.34871893"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52944"
                           xFract="0.14289338"
                           y3="3.57058"
                           yFract="0.39804732"
                           z3="7.73923"
                           zFract="0.34875402"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82681"
                           xFract="0.39521719"
                           y3="1.28512"
                           yFract="0.14326484"
                           z3="7.73551"
                           zFract="0.34865202"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12569"
                           xFract="0.39573174"
                           y3="3.53685"
                           yFract="0.39428711"
                           z3="7.85907"
                           zFract="0.34696925"/>
                     <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="3.63232"
                           xFract="0.06810997"
                           y3="5.09636"
                           yFract="0.56814087"
                           z3="5.73956"
                           zFract="0.25162532"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91183"
                           xFract="0.06608465"
                           y3="7.36011"
                           yFract="0.82050313"
                           z3="5.8232"
                           zFract="0.24809616"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22201"
                           xFract="0.31825067"
                           y3="5.09979"
                           yFract="0.56852325"
                           z3="5.80206"
                           zFract="0.24709386"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51364"
                           xFract="0.31979698"
                           y3="7.32032"
                           yFract="0.81606735"
                           z3="5.98655"
                           zFract="0.24835694"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80662"
                           xFract="0.14260641"
                           y3="5.79897"
                           yFract="0.64646765"
                           z3="7.88131"
                           zFract="0.34804606"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.11943"
                           xFract="0.14711967"
                           y3="8.00294"
                           yFract="0.89216565"
                           z3="8.03563"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36268"
                           xFract="0.39144376"
                           y3="5.76733"
                           yFract="0.64294043"
                           z3="8.16075"
                           zFract="0.35389884"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67083"
                           xFract="0.39315315"
                           y3="8.01368"
                           yFract="0.89336294"
                           z3="8.1077"
                           zFract="0.34387122"/>
                     <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="6.22382"
                           xFract="0.56780587"
                           y3="0.60897"
                           yFract="0.06788782"
                           z3="5.73753"
                           zFract="0.25154624"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52317"
                           xFract="0.56966972"
                           y3="2.83722"
                           yFract="0.31629254"
                           z3="5.82455"
                           zFract="0.24817848"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82333"
                           xFract="0.81862038"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.83692"
                           zFract="0.2487175"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08678"
                           xFract="0.81627097"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="6.00769"
                           zFract="0.24937977"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39305"
                           xFract="0.64283677"
                           y3="1.29313"
                           yFract="0.14415779"
                           z3="7.88702"
                           zFract="0.34837736"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68235"
                           xFract="0.64191384"
                           y3="3.55407"
                           yFract="0.39620679"
                           z3="8.03599"
                           zFract="0.34790492"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01145"
                           xFract="0.89430446"
                           y3="1.32264"
                           yFract="0.14744756"
                           z3="8.04687"
                           zFract="0.34830951"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26671"
                           xFract="0.89255942"
                           y3="3.53913"
                           yFract="0.39454128"
                           z3="8.11334"
                           zFract="0.34411969"/>
                     <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="8.80919"
                           xFract="0.56689652"
                           y3="5.12577"
                           yFract="0.57141949"
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                  <formula concise="H2Br3Cu64">
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                     <scalar units="unit:dalton">4306.655999999995</scalar>
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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="0.31848981"
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                           z3="5.51369"
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                           yFract="0.31960906"
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                  <formula concise="H2Br3Cu64">
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                  </formula>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
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                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.81277753</array>
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                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-97.78752991</array>
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                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-97.80436166</array>
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                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4222</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.2386587E-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>
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                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
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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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                        id="a3"
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                        y3="1.51089"
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                        yFract="0.41843362"
                        z3="1.59037"
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                        x3="3.77278"
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                        y3="2.18366"
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                        x3="1.06893"
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                        z3="5.51369"
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                        y3="2.86697"
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a53 a54" order="S"/>
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                  <bond atomRefs2="a63 a67" order="S"/>
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               <formula concise="H2Br3Cu64">
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               <property dictRef="cml:molmass">
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               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
