<?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">2025-09-04T17:41:13.000</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="1.04854227"
                        xFract="0.06795742"
                        y3="0.60145432"
                        yFract="0.06704997"
                        z3="5.37499487"
                        zFract="0.24939873"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35159617"
                        xFract="0.06790886"
                        y3="2.87059045"
                        yFract="0.32001267"
                        z3="5.53659447"
                        zFract="0.2494684"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65309642"
                        xFract="0.31937142"
                        y3="0.60782929"
                        yFract="0.06776065"
                        z3="5.53441553"
                        zFract="0.24938923"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9356422"
                        xFract="0.31967255"
                        y3="2.83496918"
                        yFract="0.31604162"
                        z3="5.68151565"
                        zFract="0.24890457"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.22756726"
                        xFract="0.14381573"
                        y3="1.28776487"
                        yFract="0.14355969"
                        z3="7.50285461"
                        zFract="0.34517814"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49094716"
                        xFract="0.142288"
                        y3="3.51447616"
                        yFract="0.39179288"
                        z3="7.70458766"
                        zFract="0.34732542"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81199193"
                        xFract="0.39323549"
                        y3="1.29501202"
                        yFract="0.1443676"
                        z3="7.75227654"
                        zFract="0.34946879"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.12970691"
                        xFract="0.39737901"
                        y3="3.51417844"
                        yFract="0.39175969"
                        z3="7.86437475"
                        zFract="0.34724564"/>
                  <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="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="3.65540161"
                        xFract="0.06983823"
                        y3="5.1054164"
                        yFract="0.56915048"
                        z3="5.70850671"
                        zFract="0.25007944"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22810046"
                        xFract="0.56832436"
                        y3="0.60708414"
                        yFract="0.06767758"
                        z3="5.69278192"
                        zFract="0.24942718"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.92585336"
                        xFract="0.06965178"
                        y3="7.32028419"
                        yFract="0.81606336"
                        z3="5.8628344"
                        zFract="0.24999095"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.51913256"
                        xFract="0.56755638"
                        y3="2.86824886"
                        yFract="0.31975163"
                        z3="5.85115028"
                        zFract="0.2493925"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.20720134"
                        xFract="0.31650348"
                        y3="5.10547543"
                        yFract="0.56915706"
                        z3="5.86402847"
                        zFract="0.25004888"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.83235365"
                        xFract="0.82036304"
                        y3="0.60168602"
                        yFract="0.0670758"
                        z3="5.85192601"
                        zFract="0.24942517"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.53095845"
                        xFract="0.31992613"
                        y3="7.34814092"
                        yFract="0.81916882"
                        z3="5.99858162"
                        zFract="0.24882779"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.11065851"
                        xFract="0.81892254"
                        y3="2.85280677"
                        yFract="0.31803015"
                        z3="5.97941415"
                        zFract="0.247988"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.79729268"
                        xFract="0.14345228"
                        y3="5.76750138"
                        yFract="0.64295954"
                        z3="7.98559405"
                        zFract="0.35304248"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.40641678"
                        xFract="0.6444087"
                        y3="1.28809076"
                        yFract="0.14359602"
                        z3="7.82079345"
                        zFract="0.34522465"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.09231304"
                        xFract="0.14233363"
                        y3="8.04192341"
                        yFract="0.89651151"
                        z3="8.02131297"
                        zFract="0.34719128"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.68275221"
                        xFract="0.64337511"
                        y3="3.52845566"
                        yFract="0.39335131"
                        z3="8.04193042"
                        zFract="0.34822663"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.41698854"
                        xFract="0.39745009"
                        y3="5.75370489"
                        yFract="0.64142151"
                        z3="8.02126121"
                        zFract="0.34718805"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98563374"
                        xFract="0.8943569"
                        y3="1.2767566"
                        yFract="0.14233249"
                        z3="8.04491061"
                        zFract="0.34836825"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.66556154"
                        xFract="0.39316296"
                        y3="8.00433245"
                        yFract="0.89232088"
                        z3="8.22188371"
                        zFract="0.34928575"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27733321"
                        xFract="0.89426803"
                        y3="3.52685366"
                        yFract="0.39317272"
                        z3="8.2044438"
                        zFract="0.34840505"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79637457"
                        xFract="0.56775282"
                        y3="5.08804159"
                        yFract="0.56721354"
                        z3="6.00736702"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.09862575"
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                        y3="7.34297549"
                        yFract="0.81859298"
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                        zFract="0.24937432"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.41138776"
                        xFract="0.82051089"
                        y3="5.08841896"
                        yFract="0.56725561"
                        z3="6.16882892"
                        zFract="0.24943184"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.66904722"
                        xFract="0.81664314"
                        y3="7.34731144"
                        yFract="0.81907635"
                        z3="6.31378947"
                        zFract="0.24886508"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97988611"
                        xFract="0.64452104"
                        y3="5.76577641"
                        yFract="0.64276724"
                        z3="8.13573034"
                        zFract="0.34516979"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27511236"
                        xFract="0.64551902"
                        y3="8.00244072"
                        yFract="0.89210999"
                        z3="8.38410507"
                        zFract="0.34940769"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53976062"
                        xFract="0.89275149"
                        y3="5.75170542"
                        yFract="0.64119861"
                        z3="8.33555855"
                        zFract="0.34722856"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85257711"
                        xFract="0.89245912"
                        y3="8.04222606"
                        yFract="0.89654525"
                        z3="8.49714765"
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                  <atom elementType="I"
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                        x3="13.0653226"
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        y3="0.60782929"
                        yFract="0.06776065"
                        z3="5.53441553"
                        zFract="0.24938923"/>
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                        xFract="0.31967255"
                        y3="2.83496918"
                        yFract="0.31604162"
                        z3="5.68151565"
                        zFract="0.24890457"/>
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                        y3="1.28776487"
                        yFract="0.14355969"
                        z3="7.50285461"
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                        z3="7.70458766"
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                        y3="1.29501202"
                        yFract="0.1443676"
                        z3="7.75227654"
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                        x3="6.12970691"
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                        y3="3.51417844"
                        yFract="0.39175969"
                        z3="7.86437475"
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                        y3="5.9960134"
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                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
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                        z3="1.74864426"
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Cu I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 5</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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                           z3="1.43209"
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                           z3="1.59037"
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                           z3="3.64797"
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                           z3="5.37499"
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                           yFract="0.32001262"
                           z3="5.53659"
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                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
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                           z3="5.68152"
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                           yFract="0.14355915"
                           z3="7.50285"
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                           z3="7.70459"
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                           y3="3.51418"
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                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
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               <molecule id="calculation.position.4">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53976"
                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
                           z3="8.33556"
                           zFract="0.34722862"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85258"
                           xFract="0.89245918"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.49715"
                           zFract="0.34723395"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6754"
                           xFract="0.26048851"
                           y3="3.44774"
                           yFract="0.38435315"
                           z3="10.05971"
                           zFract="0.45506218"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.83076"
                           xFract="0.80094155"
                           y3="2.68938"
                           yFract="0.29981138"
                           z3="10.36484"
                           zFract="0.45583962"/>
                     <atom elementType="I"
                           id="a67"
                           x3="6.60496"
                           xFract="0.26048563"
                           y3="6.80663"
                           yFract="0.75880133"
                           z3="10.29585"
                           zFract="0.4550186"/>
                     <atom elementType="I"
                           id="a68"
                           x3="13.06532"
                           xFract="0.88485613"
                           y3="6.80874"
                           yFract="0.75903655"
                           z3="10.69262"
                           zFract="0.45508117"/>
                     <atom elementType="I"
                           id="a69"
                           x3="9.82954"
                           xFract="0.46880809"
                           y3="8.66829"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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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                           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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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
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                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
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                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
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                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
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                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
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                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53976"
                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
                           z3="8.33556"
                           zFract="0.34722862"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85258"
                           xFract="0.89245918"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.49715"
                           zFract="0.34723395"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6754"
                           xFract="0.26159914"
                           y3="3.42774"
                           yFract="0.38212356"
                           z3="10.07971"
                           zFract="0.45603857"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.83076"
                           xFract="0.80094155"
                           y3="2.68938"
                           yFract="0.29981138"
                           z3="10.36484"
                           zFract="0.45583962"/>
                     <atom elementType="I"
                           id="a67"
                           x3="6.60496"
                           xFract="0.26048563"
                           y3="6.80663"
                           yFract="0.75880133"
                           z3="10.29585"
                           zFract="0.4550186"/>
                     <atom elementType="I"
                           id="a68"
                           x3="13.06532"
                           xFract="0.88485613"
                           y3="6.80874"
                           yFract="0.75903655"
                           z3="10.69262"
                           zFract="0.45508117"/>
                     <atom elementType="I"
                           id="a69"
                           x3="9.82954"
                           xFract="0.46880809"
                           y3="8.66829"
                           yFract="0.96633869"
                           z3="10.56185"
                           zFract="0.45514665"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
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               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
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                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
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                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
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                           xFract="0.31992633"
                           y3="7.34814"
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                           z3="5.99858"
                           zFract="0.24882771"/>
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                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
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                           yFract="0.64295939"
                           z3="7.98559"
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                           yFract="0.14359594"
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                           zFract="0.34522448"/>
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                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
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               <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>
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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"
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                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
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                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
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                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
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                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
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                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
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                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
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                           id="a34"
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                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
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                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
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                           id="a36"
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                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
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                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
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                           id="a38"
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                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
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                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
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                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
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                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
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                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
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                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
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                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
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                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
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                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
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                           xFract="0.89426792"
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                           z3="8.20444"
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                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
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                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
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                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
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                           xFract="0.74343343"
                           y3="8.91134"
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                           z3="4.28107"
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
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               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
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                           yFract="0.39335179"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                  <formula concise="Cu64I5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.32001262"
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                           x3="3.6531"
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
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                  <formula concise="Cu64I5">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           y3="3.75345"
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.60145"
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                           z3="5.37499"
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                           yFract="0.32001262"
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                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
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                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
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                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
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                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
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                           yFract="0.14436737"
                           z3="7.75228"
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                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
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               <molecule id="calculation.position.17">
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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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                  <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"
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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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
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                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
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                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53976"
                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
                           z3="8.33556"
                           zFract="0.34722862"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85258"
                           xFract="0.89245918"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.49715"
                           zFract="0.34723395"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6754"
                           xFract="0.26159914"
                           y3="3.42774"
                           yFract="0.38212356"
                           z3="10.05971"
                           zFract="0.45509558"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.83076"
                           xFract="0.80094155"
                           y3="2.68938"
                           yFract="0.29981138"
                           z3="10.36484"
                           zFract="0.45583962"/>
                     <atom elementType="I"
                           id="a67"
                           x3="6.60496"
                           xFract="0.26159625"
                           y3="6.78663"
                           yFract="0.75657173"
                           z3="10.29585"
                           zFract="0.455052"/>
                     <atom elementType="I"
                           id="a68"
                           x3="13.06532"
                           xFract="0.88485613"
                           y3="6.80874"
                           yFract="0.75903655"
                           z3="10.69262"
                           zFract="0.45508117"/>
                     <atom elementType="I"
                           id="a69"
                           x3="9.82954"
                           xFract="0.46880809"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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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                           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"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
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                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
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                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
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                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
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                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
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                           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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53976"
                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
                           z3="8.33556"
                           zFract="0.34722862"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85258"
                           xFract="0.89245918"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.49715"
                           zFract="0.34723395"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6754"
                           xFract="0.26159914"
                           y3="3.42774"
                           yFract="0.38212356"
                           z3="10.05971"
                           zFract="0.45509558"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.83076"
                           xFract="0.80094155"
                           y3="2.68938"
                           yFract="0.29981138"
                           z3="10.36484"
                           zFract="0.45583962"/>
                     <atom elementType="I"
                           id="a67"
                           x3="6.60496"
                           xFract="0.26048563"
                           y3="6.80663"
                           yFract="0.75880133"
                           z3="10.27585"
                           zFract="0.4540756"/>
                     <atom elementType="I"
                           id="a68"
                           x3="13.06532"
                           xFract="0.88485613"
                           y3="6.80874"
                           yFract="0.75903655"
                           z3="10.69262"
                           zFract="0.45508117"/>
                     <atom elementType="I"
                           id="a69"
                           x3="9.82954"
                           xFract="0.46880809"
                           y3="8.66829"
                           yFract="0.96633869"
                           z3="10.56185"
                           zFract="0.45514665"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
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                     <bond atomRefs2="a47 a69" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
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                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
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                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
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                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
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                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
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                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
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                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
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                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
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                           z3="8.04193"
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                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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"
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           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"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
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                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
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                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
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                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
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                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
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                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
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                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
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                           xFract="0.89245918"
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                           yFract="0.89654569"
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                           xFract="0.26159914"
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" 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 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
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               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
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                           id="a43"
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                     <bond atomRefs2="a43 a67" order="S"/>
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                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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                  <formula concise="Cu64I5">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.32001262"
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                  <formula concise="Cu64I5">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                     <atom elementType="Cu"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
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                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
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                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
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                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
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                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
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                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
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                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
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                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
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                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a67" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
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                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
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                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a66" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</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="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3516"
                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
                     <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="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="3.6554"
                           xFract="0.06983787"
                           y3="5.10542"
                           yFract="0.56915088"
                           z3="5.70851"
                           zFract="0.25007959"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2281"
                           xFract="0.56832455"
                           y3="0.60708"
                           yFract="0.06767712"
                           z3="5.69278"
                           zFract="0.2494271"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92585"
                           xFract="0.06965169"
                           y3="7.32028"
                           yFract="0.81606289"
                           z3="5.86283"
                           zFract="0.24999076"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51913"
                           xFract="0.56755607"
                           y3="2.86825"
                           yFract="0.31975176"
                           z3="5.85115"
                           zFract="0.24939249"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2072"
                           xFract="0.3165031"
                           y3="5.10548"
                           yFract="0.56915757"
                           z3="5.86403"
                           zFract="0.25004895"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83235"
                           xFract="0.82036247"
                           y3="0.60169"
                           yFract="0.06707624"
                           z3="5.85193"
                           zFract="0.24942536"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53096"
                           xFract="0.31992633"
                           y3="7.34814"
                           yFract="0.81916872"
                           z3="5.99858"
                           zFract="0.24882771"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11066"
                           xFract="0.8189225"
                           y3="2.85281"
                           yFract="0.31803051"
                           z3="5.97941"
                           zFract="0.24798779"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.79729"
                           xFract="0.1434521"
                           y3="5.7675"
                           yFract="0.64295939"
                           z3="7.98559"
                           zFract="0.3530423"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40642"
                           xFract="0.64440905"
                           y3="1.28809"
                           yFract="0.14359594"
                           z3="7.82079"
                           zFract="0.34522448"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09231"
                           xFract="0.14233353"
                           y3="8.04192"
                           yFract="0.89651113"
                           z3="8.02131"
                           zFract="0.34719115"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68275"
                           xFract="0.64337466"
                           y3="3.52846"
                           yFract="0.39335179"
                           z3="8.04193"
                           zFract="0.34822661"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41699"
                           xFract="0.3974505"
                           y3="5.7537"
                           yFract="0.64142097"
                           z3="8.02126"
                           zFract="0.347188"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98563"
                           xFract="0.89435635"
                           y3="1.27676"
                           yFract="0.14233287"
                           z3="8.04491"
                           zFract="0.34836823"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66556"
                           xFract="0.39316295"
                           y3="8.00433"
                           yFract="0.89232061"
                           z3="8.22188"
                           zFract="0.34928558"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27733"
                           xFract="0.89426792"
                           y3="3.52685"
                           yFract="0.39317231"
                           z3="8.20444"
                           zFract="0.34840489"/>
                     <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="8.79637"
                           xFract="0.56775247"
                           y3="5.08804"
                           yFract="0.56721336"
                           z3="6.00737"
                           zFract="0.24936542"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09863"
                           xFract="0.56841549"
                           y3="7.34298"
                           yFract="0.81859348"
                           z3="6.16713"
                           zFract="0.24937435"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41139"
                           xFract="0.82051105"
                           y3="5.08842"
                           yFract="0.56725573"
                           z3="6.16883"
                           zFract="0.24943188"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66905"
                           xFract="0.81664349"
                           y3="7.34731"
                           yFract="0.81907619"
                           z3="6.31379"
                           zFract="0.2488651"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97989"
                           xFract="0.64452122"
                           y3="5.76578"
                           yFract="0.64276764"
                           z3="8.13573"
                           zFract="0.34516976"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27511"
                           xFract="0.64551883"
                           y3="8.00244"
                           yFract="0.89210991"
                           z3="8.38411"
                           zFract="0.34940793"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53976"
                           xFract="0.89275118"
                           y3="5.75171"
                           yFract="0.64119912"
                           z3="8.33556"
                           zFract="0.34722862"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85258"
                           xFract="0.89245918"
                           y3="8.04223"
                           yFract="0.89654569"
                           z3="8.49715"
                           zFract="0.34723395"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.6754"
                           xFract="0.26159914"
                           y3="3.42774"
                           yFract="0.38212356"
                           z3="10.05971"
                           zFract="0.45509558"/>
                     <atom elementType="I"
                           id="a66"
                           x3="9.83076"
                           xFract="0.80094155"
                           y3="2.68938"
                           yFract="0.29981138"
                           z3="10.36484"
                           zFract="0.45583962"/>
                     <atom elementType="I"
                           id="a67"
                           x3="6.60496"
                           xFract="0.26048563"
                           y3="6.80663"
                           yFract="0.75880133"
                           z3="10.29585"
                           zFract="0.4550186"/>
                     <atom elementType="I"
                           id="a68"
                           x3="13.06532"
                           xFract="0.88485613"
                           y3="6.80874"
                           yFract="0.75903655"
                           z3="10.69262"
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                     <bond atomRefs2="a64 a68" order="S"/>
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                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04854"
                           xFract="0.06795744"
                           y3="0.60145"
                           yFract="0.06704949"
                           z3="5.37499"
                           zFract="0.24939851"/>
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                           xFract="0.06790926"
                           y3="2.87059"
                           yFract="0.32001262"
                           z3="5.53659"
                           zFract="0.24946818"/>
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                           x3="3.6531"
                           xFract="0.31937173"
                           y3="0.60783"
                           yFract="0.06776073"
                           z3="5.53442"
                           zFract="0.24938943"/>
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                           x3="4.93564"
                           xFract="0.31967229"
                           y3="2.83497"
                           yFract="0.31604171"
                           z3="5.68152"
                           zFract="0.24890478"/>
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                           id="a13"
                           x3="2.22757"
                           xFract="0.14381627"
                           y3="1.28776"
                           yFract="0.14355915"
                           z3="7.50285"
                           zFract="0.34517792"/>
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                           id="a14"
                           x3="3.49095"
                           xFract="0.14228806"
                           y3="3.51448"
                           yFract="0.39179331"
                           z3="7.70459"
                           zFract="0.34732552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81199"
                           xFract="0.39323542"
                           y3="1.29501"
                           yFract="0.14436737"
                           z3="7.75228"
                           zFract="0.34946896"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12971"
                           xFract="0.39737922"
                           y3="3.51418"
                           yFract="0.39175986"
                           z3="7.86437"
                           zFract="0.3472454"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a68" order="S"/>
                     <bond atomRefs2="a64 a68" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I5">
                     <atomArray count="64 5" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4701.466349999997</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="15">f f f f f f f f f f f f f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.54684451</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-89.50138302</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-89.53169068</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.8088</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4979975E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
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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"
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                  <bond atomRefs2="a35 a37" order="S"/>
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                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
                  <bond atomRefs2="a48 a66" 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 a60" order="S"/>
                  <bond atomRefs2="a54 a56" 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 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
               </bondArray>
               <formula concise="Cu64I5">
                  <atomArray count="64 5" elementType="Cu I"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4701.466349999997</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
