<?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">2025-09-04T17:41:12.000</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="1.04499244"
                        xFract="0.06610796"
                        y3="0.62857997"
                        yFract="0.07007393"
                        z3="5.37043151"
                        zFract="0.24914851"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36099379"
                        xFract="0.07090048"
                        y3="2.83307628"
                        yFract="0.3158306"
                        z3="5.54502263"
                        zFract="0.24990132"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.63145917"
                        xFract="0.31787029"
                        y3="0.59719696"
                        yFract="0.06657536"
                        z3="5.53988299"
                        zFract="0.24972721"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94425793"
                        xFract="0.31840799"
                        y3="2.87273892"
                        yFract="0.32025218"
                        z3="5.70276293"
                        zFract="0.24981843"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.20387104"
                        xFract="0.14057447"
                        y3="1.30488458"
                        yFract="0.14546819"
                        z3="7.60798417"
                        zFract="0.35017474"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.47900048"
                        xFract="0.14031642"
                        y3="3.52918431"
                        yFract="0.39343254"
                        z3="7.75977461"
                        zFract="0.34993737"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81239031"
                        xFract="0.39473557"
                        y3="1.26869217"
                        yFract="0.14143347"
                        z3="7.65549484"
                        zFract="0.34494838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.08100815"
                        xFract="0.3926296"
                        y3="3.51493418"
                        yFract="0.39184394"
                        z3="7.96883252"
                        zFract="0.35231004"/>
                  <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="3.618334"
                        xFract="0.06785042"
                        y3="5.07668813"
                        yFract="0.56594786"
                        z3="5.68388787"
                        zFract="0.24907361"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.22659794"
                        xFract="0.56805392"
                        y3="0.60933872"
                        yFract="0.06792892"
                        z3="5.66798786"
                        zFract="0.24825872"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.91566965"
                        xFract="0.06712467"
                        y3="7.34806512"
                        yFract="0.81916037"
                        z3="5.84321603"
                        zFract="0.24904894"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.50802799"
                        xFract="0.56681847"
                        y3="2.86220705"
                        yFract="0.31907809"
                        z3="5.85779227"
                        zFract="0.2497478"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.20679734"
                        xFract="0.31751169"
                        y3="5.08661639"
                        yFract="0.56705466"
                        z3="5.84288105"
                        zFract="0.24908445"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.82251331"
                        xFract="0.82031312"
                        y3="0.58545563"
                        yFract="0.06526644"
                        z3="5.8561116"
                        zFract="0.24967802"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.51599385"
                        xFract="0.31952872"
                        y3="7.32924816"
                        yFract="0.81706266"
                        z3="6.00333832"
                        zFract="0.2491268"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.07706238"
                        xFract="0.81618731"
                        y3="2.84358088"
                        yFract="0.31700165"
                        z3="6.01571329"
                        zFract="0.24981184"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.81145708"
                        xFract="0.14491315"
                        y3="5.7658505"
                        yFract="0.6427755"
                        z3="7.810936"
                        zFract="0.34476931"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.37538423"
                        xFract="0.6418713"
                        y3="1.27976485"
                        yFract="0.14266785"
                        z3="7.81273252"
                        zFract="0.34494803"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.07450228"
                        xFract="0.14317799"
                        y3="7.99571456"
                        yFract="0.89136016"
                        z3="7.96675434"
                        zFract="0.34474743"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.70057818"
                        xFract="0.64586823"
                        y3="3.51458991"
                        yFract="0.39180556"
                        z3="8.07662807"
                        zFract="0.34983433"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37453792"
                        xFract="0.39194346"
                        y3="5.77897289"
                        yFract="0.64423838"
                        z3="7.97033158"
                        zFract="0.34486703"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="9.98850323"
                        xFract="0.89371073"
                        y3="1.29338778"
                        yFract="0.14418653"
                        z3="8.07633943"
                        zFract="0.34981405"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.66313171"
                        xFract="0.39305372"
                        y3="8.00206998"
                        yFract="0.89206866"
                        z3="8.282459"
                        zFract="0.35215264"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.2647721"
                        xFract="0.89326816"
                        y3="3.52299377"
                        yFract="0.39274242"
                        z3="8.13616151"
                        zFract="0.34522826"/>
                  <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="8.82615336"
                        xFract="0.57040599"
                        y3="5.09210026"
                        yFract="0.567666"
                        z3="6.00331875"
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                  <atom elementType="Cu"
                        id="a58"
                        x3="10.06552367"
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                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39652493"
                        xFract="0.81747472"
                        y3="5.11722196"
                        yFract="0.57046656"
                        z3="6.17767326"
                        zFract="0.24984363"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68885262"
                        xFract="0.81917063"
                        y3="7.33627239"
                        yFract="0.81784572"
                        z3="6.33375852"
                        zFract="0.2497679"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96567668"
                        xFract="0.64457518"
                        y3="5.74006671"
                        yFract="0.63990113"
                        z3="8.2281214"
                        zFract="0.34960993"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.2618182"
                        xFract="0.64308125"
                        y3="8.02319839"
                        yFract="0.89442405"
                        z3="8.29114089"
                        zFract="0.34502816"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.52999436"
                        xFract="0.89224865"
                        y3="5.74376012"
                        yFract="0.64031287"
                        z3="8.39326764"
                        zFract="0.34999097"/>
                  <atom elementType="Cu"
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                        y3="8.00782959"
                        yFract="0.89271074"
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                  <atom elementType="I"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a25" order="S"/>
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                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE 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 6</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
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                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
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                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
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                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
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                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
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                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
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                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
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                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
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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"/>
                     <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"
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                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.40314"
                           xFract="0.29870445"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45449856"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
                           zFract="0.45414958"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33048"
                           xFract="0.7566539"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
                           zFract="0.45444504"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.29786"
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                  <formula concise="Cu64I6">
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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"
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                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62858"
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                           z3="5.37043"
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                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
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                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
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                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
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                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
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                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
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                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
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                           y3="3.51493"
                           yFract="0.39184347"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
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                           z3="1.74864"
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                           y3="1.51089"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           yFract="0.74343384"
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                           yFract="0.24343384"
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                           xFract="0.24343323"
                           y3="8.91134"
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                           zFract="0.15000404"/>
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                           yFract="0.74343384"
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                           yFract="0.49343384"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29566053"
                           y3="2.30562"
                           yFract="0.25702991"
                           z3="9.98993"
                           zFract="0.45452286"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
                           zFract="0.45414958"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33048"
                           xFract="0.7566539"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
                           zFract="0.45444504"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
                           zFract="0.45437964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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               <molecule id="calculation.position.6">
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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"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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"/>
                     <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"
                           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"/>
                     <atom elementType="Cu"
                           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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                           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"/>
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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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
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                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="10.00993"
                           zFract="0.45549926"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
                           zFract="0.45414958"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33048"
                           xFract="0.7566539"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
                           zFract="0.45444504"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
                           zFract="0.45437964"/>
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                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
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                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
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                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
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                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45455627"/>
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                           id="a66"
                           x3="6.7641"
                           xFract="0.17041024"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.45415869"/>
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                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
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                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
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                           x3="8.33048"
                           xFract="0.7566539"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
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                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a43 a66" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a66" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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               <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>
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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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <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 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
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               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a67" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 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 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                           x3="14.23408"
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                  <formula concise="Cu64I6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                           yFract="0.49343384"
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a67" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="Cu64I6">
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                     <scalar units="unit:dalton">4828.370819999997</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>
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                           yFract="0.49343384"
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                           yFract="0.31583101"
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                           y3="0.5972"
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                           z3="5.53988"
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                           y3="2.87274"
                           yFract="0.3202523"
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                           zFract="0.24981828"/>
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                           y3="1.26869"
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                           z3="7.65549"
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
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                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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               <molecule id="calculation.position.21">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62858"
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                           z3="5.37043"
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                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
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                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
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                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
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                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
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                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
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                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
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                           y3="3.51493"
                           yFract="0.39184347"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" 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 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
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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="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
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                           z3="7.75977"
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                           z3="7.65549"
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                           y3="1.51089"
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a66" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45455627"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
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                  <formula concise="Cu64I6">
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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="2.83308"
                           yFract="0.31583101"
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                           zFract="0.2499012"/>
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                           y3="0.5972"
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                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
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                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
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                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
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                           x3="4.81239"
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                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
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                           y3="3.51493"
                           yFract="0.39184347"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           z3="1.74864"
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                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45455627"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.04219"
                           zFract="0.45320659"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33048"
                           xFract="0.7566539"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
                           zFract="0.45444504"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
                           zFract="0.45437964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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               <molecule id="calculation.position.27">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
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                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
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                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
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                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
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                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
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                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="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"/>
                     <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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                           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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                           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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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           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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                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45455627"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
                           zFract="0.45414958"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.31048"
                           xFract="0.75472061"
                           y3="0.87533"
                           yFract="0.09758156"
                           z3="10.17919"
                           zFract="0.45450275"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
                           zFract="0.45437964"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a18" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
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               <molecule id="calculation.position.29">
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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"
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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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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"/>
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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"/>
                     <atom elementType="Cu"
                           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"/>
                     <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"/>
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                           id="a33"
                           x3="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
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                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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="8.82615"
                           xFract="0.57040568"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00332"
                           zFract="0.24908175"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06552"
                           xFract="0.56535431"
                           y3="7.34047"
                           yFract="0.81831367"
                           z3="6.1704"
                           zFract="0.24962826"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747435"
                           y3="5.11722"
                           yFract="0.57046634"
                           z3="6.17767"
                           zFract="0.24984349"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33376"
                           zFract="0.24976798"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96568"
                           xFract="0.64457532"
                           y3="5.74007"
                           yFract="0.6399015"
                           z3="8.22812"
                           zFract="0.34960985"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26182"
                           xFract="0.64308133"
                           y3="8.0232"
                           yFract="0.89442423"
                           z3="8.29114"
                           zFract="0.34502811"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224824"
                           y3="5.74376"
                           yFract="0.64031286"
                           z3="8.39327"
                           zFract="0.34999109"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83246"
                           xFract="0.89242456"
                           y3="8.00783"
                           yFract="0.89271079"
                           z3="8.5999"
                           zFract="0.35219407"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38314"
                           xFract="0.29677115"
                           y3="2.28562"
                           yFract="0.25480032"
                           z3="9.98993"
                           zFract="0.45455627"/>
                     <atom elementType="I"
                           id="a66"
                           x3="6.7441"
                           xFract="0.16847695"
                           y3="8.70572"
                           yFract="0.97051138"
                           z3="10.35462"
                           zFract="0.4542164"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.50902"
                           xFract="0.47154784"
                           y3="4.57956"
                           yFract="0.51052815"
                           z3="10.25359"
                           zFract="0.45413683"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56511"
                           xFract="0.01240647"
                           y3="5.98247"
                           yFract="0.66692418"
                           z3="10.06219"
                           zFract="0.45414958"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33048"
                           xFract="0.75776453"
                           y3="0.85533"
                           yFract="0.09535196"
                           z3="10.17919"
                           zFract="0.45447844"/>
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                           id="a70"
                           x3="10.29786"
                           xFract="0.5991478"
                           y3="7.13636"
                           yFract="0.79555954"
                           z3="10.51998"
                           zFract="0.45437964"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" 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="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
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               <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>
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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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="3.48969"
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                           zFract="0.05000415"/>
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                           xFract="0.16843391"
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                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           y3="8.23857"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
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                           z3="3.80624"
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                           zFract="0.15000404"/>
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                           y3="7.99571"
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                           yFract="0.39180557"
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
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               <molecule id="calculation.position.33">
                  <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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
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               <molecule id="calculation.position.35">
                  <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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
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                           x3="8.66313"
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a43 a66" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a67" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" 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 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I6">
                     <atomArray count="64 6" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4828.370819999997</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <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="1.04499"
                           xFract="0.06610772"
                           y3="0.62858"
                           yFract="0.07007393"
                           z3="5.37043"
                           zFract="0.24914845"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36099"
                           xFract="0.07089991"
                           y3="2.83308"
                           yFract="0.31583101"
                           z3="5.54502"
                           zFract="0.2499012"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63146"
                           xFract="0.3178702"
                           y3="0.5972"
                           yFract="0.0665757"
                           z3="5.53988"
                           zFract="0.24972706"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94426"
                           xFract="0.31840813"
                           y3="2.87274"
                           yFract="0.3202523"
                           z3="5.70276"
                           zFract="0.24981828"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20387"
                           xFract="0.14057462"
                           y3="1.30488"
                           yFract="0.14546768"
                           z3="7.60798"
                           zFract="0.35017455"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4790"
                           xFract="0.14031661"
                           y3="3.52918"
                           yFract="0.39343206"
                           z3="7.75977"
                           zFract="0.34993716"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81239"
                           xFract="0.39473566"
                           y3="1.26869"
                           yFract="0.14143323"
                           z3="7.65549"
                           zFract="0.34494816"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08101"
                           xFract="0.39263001"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.96883"
                           zFract="0.35230992"/>
                     <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="3.61833"
                           xFract="0.06784993"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68389"
                           zFract="0.24907372"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2266"
                           xFract="0.56805405"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66799"
                           zFract="0.24825881"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91567"
                           xFract="0.06712443"
                           y3="7.34807"
                           yFract="0.81916091"
                           z3="5.84322"
                           zFract="0.24904912"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50803"
                           xFract="0.5668185"
                           y3="2.86221"
                           yFract="0.31907842"
                           z3="5.85779"
                           zFract="0.24974768"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2068"
                           xFract="0.31751175"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.84288"
                           zFract="0.24908439"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82251"
                           xFract="0.82031256"
                           y3="0.58546"
                           yFract="0.06526693"
                           z3="5.85611"
                           zFract="0.24967795"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51599"
                           xFract="0.31952825"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="6.00334"
                           zFract="0.24912689"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07706"
                           xFract="0.81618713"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.01571"
                           zFract="0.24981169"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81146"
                           xFract="0.14491346"
                           y3="5.76585"
                           yFract="0.64277544"
                           z3="7.81094"
                           zFract="0.34476949"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37538"
                           xFract="0.64187116"
                           y3="1.27976"
                           yFract="0.14266731"
                           z3="7.81273"
                           zFract="0.34494793"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0745"
                           xFract="0.14317802"
                           y3="7.99571"
                           yFract="0.89135965"
                           z3="7.96675"
                           zFract="0.34474724"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70058"
                           xFract="0.6458684"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07663"
                           zFract="0.34983442"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37454"
                           xFract="0.39194382"
                           y3="5.77897"
                           yFract="0.64423806"
                           z3="7.97033"
                           zFract="0.34486695"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9885"
                           xFract="0.89371029"
                           y3="1.29339"
                           yFract="0.14418678"
                           z3="8.07634"
                           zFract="0.34981408"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66313"
                           xFract="0.39305355"
                           y3="8.00207"
                           yFract="0.89206866"
                           z3="8.28246"
                           zFract="0.35215269"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26477"
                           xFract="0.89326817"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.13616"
                           zFract="0.3452282"/>
                     <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"
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                           xFract="0.91843459"
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                  <formula concise="Cu64I6">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.5972"
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                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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            </molecule>
         </module>
      </module>
   </module>
</module>
