<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-13T12:29:33.000</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>
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                        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"
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                        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"
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                  <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"
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                        id="a47"
                        x3="8.66313171"
                        xFract="0.39305372"
                        y3="8.00206998"
                        yFract="0.89206866"
                        z3="8.282459"
                        zFract="0.35215264"/>
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                        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"
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                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
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                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
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                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
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                        y3="6.66877692"
                        yFract="0.7434335"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
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                        id="a57"
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                        y3="5.09210026"
                        yFract="0.567666"
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                        id="a59"
                        x3="11.39652493"
                        xFract="0.81747472"
                        y3="5.11722196"
                        yFract="0.57046656"
                        z3="6.17767326"
                        zFract="0.24984363"/>
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                        id="a60"
                        x3="12.68885262"
                        xFract="0.81917063"
                        y3="7.33627239"
                        yFract="0.81784572"
                        z3="6.33375852"
                        zFract="0.2497679"/>
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                        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"
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        z3="5.53988303"
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                        y3="2.87273892"
                        yFract="0.32025218"
                        z3="5.70276303"
                        zFract="0.24981844"/>
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                        y3="1.30488454"
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               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">753.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE 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 7</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>
                     <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"/>
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                  <formula concise="Cu64I7">
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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="2.83338"
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                           z3="5.5448"
                           zFract="0.24989001"/>
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                           y3="0.59739"
                           yFract="0.06659688"
                           z3="5.53988"
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                           x3="4.94406"
                           xFract="0.31839157"
                           y3="2.87269"
                           yFract="0.32024673"
                           z3="5.7026"
                           zFract="0.2498114"/>
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                           y3="1.30473"
                           yFract="0.14545096"
                           z3="7.60496"
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                           xFract="0.14030172"
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                           yFract="0.39342314"
                           z3="7.75877"
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                           xFract="0.39471984"
                           y3="1.2680"
                           yFract="0.14135631"
                           z3="7.65515"
                           zFract="0.34493489"/>
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                           xFract="0.39267699"
                           y3="3.51485"
                           yFract="0.39183456"
                           z3="7.96752"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.16843362"
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                           x3="6.47529"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" 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 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04505"
                           xFract="0.0660852"
                           y3="0.62909"
                           yFract="0.07013079"
                           z3="5.37008"
                           zFract="0.24913092"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36109"
                           xFract="0.07089458"
                           y3="2.83335"
                           yFract="0.31586111"
                           z3="5.54482"
                           zFract="0.24989103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63157"
                           xFract="0.31787139"
                           y3="0.59737"
                           yFract="0.06659465"
                           z3="5.53988"
                           zFract="0.24972646"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94408"
                           xFract="0.31839295"
                           y3="2.8727"
                           yFract="0.32024784"
                           z3="5.70261"
                           zFract="0.2498118"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2047"
                           xFract="0.14066263"
                           y3="1.30474"
                           yFract="0.14545207"
                           z3="7.60525"
                           zFract="0.35004367"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47882"
                           xFract="0.1403031"
                           y3="3.52911"
                           yFract="0.39342426"
                           z3="7.75887"
                           zFract="0.34989536"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81189"
                           xFract="0.39472176"
                           y3="1.26807"
                           yFract="0.14136411"
                           z3="7.65518"
                           zFract="0.34493602"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08141"
                           xFract="0.39267256"
                           y3="3.51486"
                           yFract="0.39183567"
                           z3="7.96765"
                           zFract="0.35225325"/>
                     <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="3.61835"
                           xFract="0.06785353"
                           y3="5.07666"
                           yFract="0.56594472"
                           z3="5.68392"
                           zFract="0.24907513"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2265"
                           xFract="0.56804216"
                           y3="0.60938"
                           yFract="0.06793352"
                           z3="5.66805"
                           zFract="0.24826186"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91484"
                           xFract="0.06705919"
                           y3="7.3478"
                           yFract="0.81913081"
                           z3="5.84227"
                           zFract="0.24900717"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50812"
                           xFract="0.56682165"
                           y3="2.86231"
                           yFract="0.31908957"
                           z3="5.85785"
                           zFract="0.24975008"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20667"
                           xFract="0.3175225"
                           y3="5.0862"
                           yFract="0.56700824"
                           z3="5.84251"
                           zFract="0.24906802"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82243"
                           xFract="0.82029372"
                           y3="0.58566"
                           yFract="0.06528922"
                           z3="5.85569"
                           zFract="0.24965804"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51611"
                           xFract="0.31954262"
                           y3="7.3292"
                           yFract="0.81705729"
                           z3="6.00344"
                           zFract="0.24913134"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.0771"
                           xFract="0.81619932"
                           y3="2.84343"
                           yFract="0.31698483"
                           z3="6.01547"
                           zFract="0.24980051"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81181"
                           xFract="0.1449112"
                           y3="5.7665"
                           yFract="0.64284791"
                           z3="7.81048"
                           zFract="0.34474571"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3751"
                           xFract="0.64183299"
                           y3="1.27996"
                           yFract="0.1426896"
                           z3="7.81205"
                           zFract="0.34491634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07201"
                           xFract="0.14284348"
                           y3="7.9974"
                           yFract="0.89154805"
                           z3="7.95586"
                           zFract="0.34423814"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70055"
                           xFract="0.64586606"
                           y3="3.51458"
                           yFract="0.39180446"
                           z3="8.07618"
                           zFract="0.3498133"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37445"
                           xFract="0.39189847"
                           y3="5.77963"
                           yFract="0.64431163"
                           z3="7.96826"
                           zFract="0.34476851"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98861"
                           xFract="0.89372759"
                           y3="1.29327"
                           yFract="0.1441734"
                           z3="8.07567"
                           zFract="0.34978238"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6685"
                           xFract="0.39352822"
                           y3="8.00287"
                           yFract="0.89215785"
                           z3="8.27213"
                           zFract="0.35164881"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26484"
                           xFract="0.89327438"
                           y3="3.5230"
                           yFract="0.39274312"
                           z3="8.13632"
                           zFract="0.34523553"/>
                     <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="8.82633"
                           xFract="0.57043141"
                           y3="5.09195"
                           yFract="0.56764925"
                           z3="6.00306"
                           zFract="0.24906922"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06645"
                           xFract="0.56546753"
                           y3="7.34005"
                           yFract="0.81826685"
                           z3="6.16917"
                           zFract="0.24956828"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39649"
                           xFract="0.81745757"
                           y3="5.11747"
                           yFract="0.57049421"
                           z3="6.17764"
                           zFract="0.24984175"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68883"
                           xFract="0.81916802"
                           y3="7.33628"
                           yFract="0.81784657"
                           z3="6.33402"
                           zFract="0.24978028"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96603"
                           xFract="0.64463858"
                           y3="5.73954"
                           yFract="0.63984241"
                           z3="8.22686"
                           zFract="0.34955032"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26276"
                           xFract="0.64315498"
                           y3="8.02351"
                           yFract="0.89445879"
                           z3="8.28996"
                           zFract="0.34496924"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52997"
                           xFract="0.89224852"
                           y3="5.74372"
                           yFract="0.6403084"
                           z3="8.3918"
                           zFract="0.34992191"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83342"
                           xFract="0.89250847"
                           y3="8.00799"
                           yFract="0.89272862"
                           z3="8.59934"
                           zFract="0.35216463"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38269"
                           xFract="0.29675042"
                           y3="2.28521"
                           yFract="0.25475461"
                           z3="9.99296"
                           zFract="0.45470111"/>
                     <atom elementType="I"
                           id="a66"
                           x3="0.9416"
                           xFract="-0.02514288"
                           y3="2.09184"
                           yFract="0.23319777"
                           z3="9.37617"
                           zFract="0.43587197"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.51343"
                           xFract="0.47377112"
                           y3="4.5472"
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.49343384"
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                           y3="2.83326"
                           yFract="0.31585108"
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                           y3="0.59732"
                           yFract="0.06658908"
                           z3="5.53988"
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                           xFract="0.3183982"
                           y3="2.87271"
                           yFract="0.32024896"
                           z3="5.70266"
                           zFract="0.24981397"/>
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                           x3="2.20443"
                           xFract="0.14063375"
                           y3="1.30479"
                           yFract="0.14545765"
                           z3="7.60614"
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                           xFract="0.14030779"
                           y3="3.52913"
                           yFract="0.39342649"
                           z3="7.75916"
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                           x3="4.81205"
                           xFract="0.39472612"
                           y3="1.26827"
                           yFract="0.14138641"
                           z3="7.65528"
                           zFract="0.34493994"/>
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                           xFract="0.39265889"
                           y3="3.51488"
                           yFract="0.3918379"
                           z3="7.96804"
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
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                           y3="1.51089"
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                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a45 a71" order="S"/>
                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                     <bond atomRefs2="a70 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <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="1.04501"
                           xFract="0.06610022"
                           y3="0.62875"
                           yFract="0.07009288"
                           z3="5.37031"
                           zFract="0.24914245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36103"
                           xFract="0.07089878"
                           y3="2.83317"
                           yFract="0.31584105"
                           z3="5.54496"
                           zFract="0.24989811"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6315"
                           xFract="0.31787074"
                           y3="0.59726"
                           yFract="0.06658239"
                           z3="5.53988"
                           zFract="0.24972685"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9442"
                           xFract="0.31840289"
                           y3="2.87273"
                           yFract="0.32025119"
                           z3="5.70271"
                           zFract="0.24981612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20415"
                           xFract="0.14060391"
                           y3="1.30484"
                           yFract="0.14546322"
                           z3="7.60706"
                           zFract="0.35013044"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47894"
                           xFract="0.14031192"
                           y3="3.52916"
                           yFract="0.39342983"
                           z3="7.75947"
                           zFract="0.34992322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81222"
                           xFract="0.39473089"
                           y3="1.26848"
                           yFract="0.14140982"
                           z3="7.65539"
                           zFract="0.34494428"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08114"
                           xFract="0.39264369"
                           y3="3.51491"
                           yFract="0.39184124"
                           z3="7.96843"
                           zFract="0.35229072"/>
                     <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="3.61834"
                           xFract="0.06785145"
                           y3="5.07668"
                           yFract="0.56594695"
                           z3="5.6839"
                           zFract="0.24907418"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22657"
                           xFract="0.56805059"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.66801"
                           zFract="0.24825983"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91539"
                           xFract="0.06710236"
                           y3="7.34798"
                           yFract="0.81915088"
                           z3="5.8429"
                           zFract="0.24903499"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50806"
                           xFract="0.56681973"
                           y3="2.86224"
                           yFract="0.31908176"
                           z3="5.85781"
                           zFract="0.24974849"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20675"
                           xFract="0.31751524"
                           y3="5.08647"
                           yFract="0.56703834"
                           z3="5.84276"
                           zFract="0.24907912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82248"
                           xFract="0.82030577"
                           y3="0.58553"
                           yFract="0.06527473"
                           z3="5.85597"
                           zFract="0.24967132"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51603"
                           xFract="0.31953322"
                           y3="7.32923"
                           yFract="0.81706064"
                           z3="6.00337"
                           zFract="0.24912822"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07708"
                           xFract="0.81619184"
                           y3="2.84353"
                           yFract="0.31699598"
                           z3="6.01563"
                           zFract="0.24980795"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81158"
                           xFract="0.14491284"
                           y3="5.76607"
                           yFract="0.64279997"
                           z3="7.81078"
                           zFract="0.34476123"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37529"
                           xFract="0.64185857"
                           y3="1.27983"
                           yFract="0.14267511"
                           z3="7.8125"
                           zFract="0.34493723"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07366"
                           xFract="0.14306517"
                           y3="7.99628"
                           yFract="0.89142319"
                           z3="7.96308"
                           zFract="0.34457567"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70057"
                           xFract="0.64586743"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07648"
                           zFract="0.34982737"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37451"
                           xFract="0.3919287"
                           y3="5.77919"
                           yFract="0.64426258"
                           z3="7.96963"
                           zFract="0.34483367"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98854"
                           xFract="0.89371638"
                           y3="1.29335"
                           yFract="0.14418232"
                           z3="8.07611"
                           zFract="0.34980319"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66494"
                           xFract="0.39321352"
                           y3="8.00234"
                           yFract="0.89209876"
                           z3="8.27897"
                           zFract="0.35198247"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26479"
                           xFract="0.89326954"
                           y3="3.5230"
                           yFract="0.39274312"
                           z3="8.13621"
                           zFract="0.34523048"/>
                     <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="8.82621"
                           xFract="0.57041426"
                           y3="5.09205"
                           yFract="0.5676604"
                           z3="6.00323"
                           zFract="0.24907742"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06584"
                           xFract="0.56539302"
                           y3="7.34033"
                           yFract="0.81829806"
                           z3="6.16999"
                           zFract="0.24960824"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39651"
                           xFract="0.81746894"
                           y3="5.1173"
                           yFract="0.57047526"
                           z3="6.17766"
                           zFract="0.24984292"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33385"
                           zFract="0.24977222"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96579"
                           xFract="0.64459595"
                           y3="5.73989"
                           yFract="0.63988143"
                           z3="8.2277"
                           zFract="0.34959003"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26214"
                           xFract="0.64310671"
                           y3="8.0233"
                           yFract="0.89443538"
                           z3="8.29074"
                           zFract="0.34500816"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52998"
                           xFract="0.89224782"
                           y3="5.74375"
                           yFract="0.64031174"
                           z3="8.39277"
                           zFract="0.34996756"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83278"
                           xFract="0.89245272"
                           y3="8.00788"
                           yFract="0.89271636"
                           z3="8.59971"
                           zFract="0.35218411"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38298"
                           xFract="0.29676346"
                           y3="2.28548"
                           yFract="0.25478471"
                           z3="9.99095"
                           zFract="0.45460506"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.37187"
                           xFract="0.10315414"
                           y3="0.53046"
                           yFract="0.05913554"
                           z3="9.6050"
                           zFract="0.44802734"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.51051"
                           xFract="0.47229827"
                           y3="4.56864"
                           yFract="0.50931079"
                           z3="10.25299"
                           zFract="0.45412248"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56516"
                           xFract="0.01240186"
                           y3="5.98264"
                           yFract="0.66694314"
                           z3="10.06329"
                           zFract="0.45420102"/>
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62874"
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                           z3="5.37032"
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                           y3="2.83316"
                           yFract="0.31583993"
                           z3="5.54496"
                           zFract="0.24989815"/>
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                           xFract="0.31787129"
                           y3="0.59725"
                           yFract="0.06658127"
                           z3="5.53988"
                           zFract="0.24972686"/>
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                           x3="4.9442"
                           xFract="0.31840289"
                           y3="2.87273"
                           yFract="0.32025119"
                           z3="5.70272"
                           zFract="0.24981659"/>
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                           x3="2.20413"
                           xFract="0.14060198"
                           y3="1.30484"
                           yFract="0.14546322"
                           z3="7.60713"
                           zFract="0.35013379"/>
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                           xFract="0.14031192"
                           y3="3.52916"
                           yFract="0.39342983"
                           z3="7.75949"
                           zFract="0.34992417"/>
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                           xFract="0.39473074"
                           y3="1.2685"
                           yFract="0.14141205"
                           z3="7.6554"
                           zFract="0.34494469"/>
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                           xFract="0.39264272"
                           y3="3.51491"
                           yFract="0.39184124"
                           z3="7.96847"
                           zFract="0.35229264"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
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                           yFract="0.91843362"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.24343314"
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                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.74343314"
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                           xFract="0.24343323"
                           y3="8.91134"
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                     <bond atomRefs2="a45 a67" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                     <bond atomRefs2="a70 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <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>
                  </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="1.04501"
                           xFract="0.06610299"
                           y3="0.6287"
                           yFract="0.07008731"
                           z3="5.37035"
                           zFract="0.24914442"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36102"
                           xFract="0.07089948"
                           y3="2.83314"
                           yFract="0.3158377"
                           z3="5.54497"
                           zFract="0.24989866"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63149"
                           xFract="0.31787088"
                           y3="0.59724"
                           yFract="0.06658016"
                           z3="5.53988"
                           zFract="0.24972691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94422"
                           xFract="0.31840482"
                           y3="2.87273"
                           yFract="0.32025119"
                           z3="5.70273"
                           zFract="0.249817"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20407"
                           xFract="0.14059562"
                           y3="1.30485"
                           yFract="0.14546434"
                           z3="7.60733"
                           zFract="0.35014338"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47896"
                           xFract="0.1403133"
                           y3="3.52917"
                           yFract="0.39343094"
                           z3="7.75956"
                           zFract="0.34992739"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81227"
                           xFract="0.39473239"
                           y3="1.26854"
                           yFract="0.14141651"
                           z3="7.65542"
                           zFract="0.34494545"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0811"
                           xFract="0.39263927"
                           y3="3.51492"
                           yFract="0.39184236"
                           z3="7.96855"
                           zFract="0.35229648"/>
                     <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="3.61834"
                           xFract="0.06785145"
                           y3="5.07668"
                           yFract="0.56594695"
                           z3="5.68389"
                           zFract="0.24907371"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22658"
                           xFract="0.56805156"
                           y3="0.60935"
                           yFract="0.06793018"
                           z3="5.6680"
                           zFract="0.24825933"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91547"
                           xFract="0.06710899"
                           y3="7.3480"
                           yFract="0.81915311"
                           z3="5.84299"
                           zFract="0.24903897"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50805"
                           xFract="0.56681932"
                           y3="2.86223"
                           yFract="0.31908065"
                           z3="5.85781"
                           zFract="0.24974853"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20677"
                           xFract="0.3175144"
                           y3="5.08652"
                           yFract="0.56704391"
                           z3="5.84279"
                           zFract="0.2490804"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82249"
                           xFract="0.82030785"
                           y3="0.58551"
                           yFract="0.0652725"
                           z3="5.85601"
                           zFract="0.24967321"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51602"
                           xFract="0.3195317"
                           y3="7.32924"
                           yFract="0.81706175"
                           z3="6.00336"
                           zFract="0.24912776"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07707"
                           xFract="0.81619032"
                           y3="2.84354"
                           yFract="0.31699709"
                           z3="6.01565"
                           zFract="0.2498089"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81154"
                           xFract="0.14491231"
                           y3="5.76601"
                           yFract="0.64279328"
                           z3="7.81083"
                           zFract="0.34476381"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37532"
                           xFract="0.64186258"
                           y3="1.27981"
                           yFract="0.14267288"
                           z3="7.81257"
                           zFract="0.34494048"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0739"
                           xFract="0.14309726"
                           y3="7.99612"
                           yFract="0.89140536"
                           z3="7.96413"
                           zFract="0.34462475"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70057"
                           xFract="0.64586743"
                           y3="3.51459"
                           yFract="0.39180557"
                           z3="8.07652"
                           zFract="0.34982926"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37452"
                           xFract="0.391933"
                           y3="5.77913"
                           yFract="0.6442559"
                           z3="7.96983"
                           zFract="0.34484317"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98853"
                           xFract="0.89371486"
                           y3="1.29336"
                           yFract="0.14418343"
                           z3="8.07618"
                           zFract="0.3498065"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66443"
                           xFract="0.39316867"
                           y3="8.00226"
                           yFract="0.89208984"
                           z3="8.27997"
                           zFract="0.35203122"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26479"
                           xFract="0.8932701"
                           y3="3.52299"
                           yFract="0.392742"
                           z3="8.1362"
                           zFract="0.34523003"/>
                     <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="8.8262"
                           xFract="0.57041273"
                           y3="5.09206"
                           yFract="0.56766151"
                           z3="6.00326"
                           zFract="0.24907884"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06575"
                           xFract="0.5653821"
                           y3="7.34037"
                           yFract="0.81830252"
                           z3="6.17011"
                           zFract="0.24961409"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39652"
                           xFract="0.81747102"
                           y3="5.11728"
                           yFract="0.57047303"
                           z3="6.17767"
                           zFract="0.24984339"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68885"
                           xFract="0.81917051"
                           y3="7.33627"
                           yFract="0.81784545"
                           z3="6.33382"
                           zFract="0.24977081"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96576"
                           xFract="0.64459027"
                           y3="5.73994"
                           yFract="0.639887"
                           z3="8.22782"
                           zFract="0.34959569"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26204"
                           xFract="0.64309871"
                           y3="8.02327"
                           yFract="0.89443203"
                           z3="8.29086"
                           zFract="0.34501416"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52999"
                           xFract="0.89224879"
                           y3="5.74375"
                           yFract="0.64031174"
                           z3="8.39291"
                           zFract="0.34997414"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83269"
                           xFract="0.89244457"
                           y3="8.00787"
                           yFract="0.89271525"
                           z3="8.59977"
                           zFract="0.35218721"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38303"
                           xFract="0.29676607"
                           y3="2.28552"
                           yFract="0.25478917"
                           z3="9.99066"
                           zFract="0.45459117"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.43444"
                           xFract="0.12181189"
                           y3="0.30339"
                           yFract="0.03382184"
                           z3="9.63828"
                           zFract="0.44979517"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.51008"
                           xFract="0.47208345"
                           y3="4.57176"
                           yFract="0.5096586"
                           z3="10.25316"
                           zFract="0.45412653"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56515"
                           xFract="0.01240367"
                           y3="5.98259"
                           yFract="0.66693756"
                           z3="10.06298"
                           zFract="0.45418652"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.33072"
                           xFract="0.75668488"
                           y3="0.87519"
                           yFract="0.09756595"
                           z3="10.1798"
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.6287"
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                           z3="5.37035"
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                           y3="2.83314"
                           yFract="0.3158377"
                           z3="5.54498"
                           zFract="0.24989913"/>
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                           xFract="0.31787088"
                           y3="0.59724"
                           yFract="0.06658016"
                           z3="5.53988"
                           zFract="0.24972691"/>
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                           x3="4.94422"
                           xFract="0.31840482"
                           y3="2.87273"
                           yFract="0.32025119"
                           z3="5.70273"
                           zFract="0.249817"/>
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                           x3="2.20407"
                           xFract="0.14059562"
                           y3="1.30485"
                           yFract="0.14546434"
                           z3="7.60734"
                           zFract="0.35014385"/>
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                           x3="3.47896"
                           xFract="0.1403133"
                           y3="3.52917"
                           yFract="0.39343094"
                           z3="7.75956"
                           zFract="0.34992739"/>
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                           xFract="0.39473239"
                           y3="1.26854"
                           yFract="0.14141651"
                           z3="7.65542"
                           zFract="0.34494545"/>
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                           xFract="0.39263927"
                           y3="3.51492"
                           yFract="0.39184236"
                           z3="7.96855"
                           zFract="0.35229648"/>
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                           x3="5.1870"
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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"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="3.75345"
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                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
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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"
                           yFract="0.99343384"
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                           zFract="0.15000404"/>
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                           xFract="0.49343372"
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                     <bond atomRefs2="a70 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</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>
                  </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="1.04509"
                           xFract="0.06610684"
                           y3="0.62877"
                           yFract="0.07009511"
                           z3="5.3699"
                           zFract="0.24912285"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36115"
                           xFract="0.07090815"
                           y3="2.83321"
                           yFract="0.31584551"
                           z3="5.54486"
                           zFract="0.24989298"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63135"
                           xFract="0.31785235"
                           y3="0.59733"
                           yFract="0.06659019"
                           z3="5.54012"
                           zFract="0.24973848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94397"
                           xFract="0.31838565"
                           y3="2.87264"
                           yFract="0.32024115"
                           z3="5.70229"
                           zFract="0.24979713"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20808"
                           xFract="0.14076279"
                           y3="1.30882"
                           yFract="0.14590691"
                           z3="7.59654"
                           zFract="0.34961643"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47903"
                           xFract="0.14030507"
                           y3="3.52944"
                           yFract="0.39346104"
                           z3="7.75884"
                           zFract="0.34989279"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81242"
                           xFract="0.39476299"
                           y3="1.26825"
                           yFract="0.14138418"
                           z3="7.65495"
                           zFract="0.34492334"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08034"
                           xFract="0.39257857"
                           y3="3.51469"
                           yFract="0.39181672"
                           z3="7.96589"
                           zFract="0.35217364"/>
                     <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="3.61824"
                           xFract="0.06784512"
                           y3="5.07662"
                           yFract="0.56594026"
                           z3="5.68383"
                           zFract="0.24907127"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22663"
                           xFract="0.56805695"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.66797"
                           zFract="0.24825778"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91511"
                           xFract="0.06707086"
                           y3="7.34806"
                           yFract="0.8191598"
                           z3="5.84272"
                           zFract="0.24902718"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50798"
                           xFract="0.56681422"
                           y3="2.8622"
                           yFract="0.3190773"
                           z3="5.85786"
                           zFract="0.24975114"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20653"
                           xFract="0.31750453"
                           y3="5.08628"
                           yFract="0.56701716"
                           z3="5.84274"
                           zFract="0.24907913"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82265"
                           xFract="0.82032109"
                           y3="0.58555"
                           yFract="0.06527696"
                           z3="5.85583"
                           zFract="0.24966419"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51611"
                           xFract="0.31952652"
                           y3="7.32949"
                           yFract="0.81708962"
                           z3="6.00341"
                           zFract="0.24912944"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07726"
                           xFract="0.81621812"
                           y3="2.84337"
                           yFract="0.31697814"
                           z3="6.01528"
                           zFract="0.24979119"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81148"
                           xFract="0.14489318"
                           y3="5.76625"
                           yFract="0.64282004"
                           z3="7.81024"
                           zFract="0.34473576"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3752"
                           xFract="0.64181989"
                           y3="1.28037"
                           yFract="0.14273531"
                           z3="7.81232"
                           zFract="0.3449281"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07369"
                           xFract="0.14307029"
                           y3="7.99624"
                           yFract="0.89141874"
                           z3="7.96196"
                           zFract="0.34452285"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70175"
                           xFract="0.64597872"
                           y3="3.51464"
                           yFract="0.39181114"
                           z3="8.07333"
                           zFract="0.34967536"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37429"
                           xFract="0.391888"
                           y3="5.77954"
                           yFract="0.6443016"
                           z3="7.96345"
                           zFract="0.34454233"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98777"
                           xFract="0.89360086"
                           y3="1.29409"
                           yFract="0.14426481"
                           z3="8.07451"
                           zFract="0.34972874"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66617"
                           xFract="0.3933041"
                           y3="8.00285"
                           yFract="0.89215562"
                           z3="8.27556"
                           zFract="0.35181729"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26471"
                           xFract="0.89324182"
                           y3="3.52336"
                           yFract="0.39278325"
                           z3="8.13612"
                           zFract="0.34522587"/>
                     <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="8.82641"
                           xFract="0.57043081"
                           y3="5.0921"
                           yFract="0.56766597"
                           z3="6.00318"
                           zFract="0.2490744"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06612"
                           xFract="0.5654273"
                           y3="7.3402"
                           yFract="0.81828357"
                           z3="6.16953"
                           zFract="0.24958596"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39666"
                           xFract="0.817479"
                           y3="5.11738"
                           yFract="0.57048418"
                           z3="6.17759"
                           zFract="0.24983905"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68873"
                           xFract="0.81916113"
                           y3="7.33623"
                           yFract="0.81784099"
                           z3="6.33393"
                           zFract="0.24977641"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96704"
                           xFract="0.64473455"
                           y3="5.73957"
                           yFract="0.63984576"
                           z3="8.22632"
                           zFract="0.34952189"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26265"
                           xFract="0.64314879"
                           y3="8.02343"
                           yFract="0.89444987"
                           z3="8.29025"
                           zFract="0.34498337"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53003"
                           xFract="0.89224988"
                           y3="5.7438"
                           yFract="0.64031732"
                           z3="8.3923"
                           zFract="0.34994518"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83279"
                           xFract="0.89245868"
                           y3="8.00779"
                           yFract="0.89270633"
                           z3="8.5989"
                           zFract="0.35214604"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.38608"
                           xFract="0.2969776"
                           y3="2.28702"
                           yFract="0.25495639"
                           z3="9.9927"
                           zFract="0.45467605"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.42236"
                           xFract="0.11887107"
                           y3="0.33532"
                           yFract="0.03738139"
                           z3="9.64953"
                           zFract="0.45030713"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.52131"
                           xFract="0.47833338"
                           y3="4.47876"
                           yFract="0.49929099"
                           z3="10.25138"
                           zFract="0.45416551"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56476"
                           xFract="0.01235931"
                           y3="5.98271"
                           yFract="0.66695094"
                           z3="10.06412"
                           zFract="0.45424119"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.32665"
                           xFract="0.75620482"
                           y3="0.87675"
                           yFract="0.09773986"
                           z3="10.1818"
                           zFract="0.45457678"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.31506"
                           xFract="0.60067827"
                           y3="7.13874"
                           yFract="0.79582486"
                           z3="10.52039"
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                     <bond atomRefs2="a70 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.11">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06611523"
                           y3="0.62888"
                           yFract="0.07010738"
                           z3="5.36914"
                           zFract="0.2490864"/>
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                           xFract="0.07092331"
                           y3="2.83332"
                           yFract="0.31585777"
                           z3="5.54468"
                           zFract="0.24988367"/>
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                           x3="3.63113"
                           xFract="0.3178222"
                           y3="0.59749"
                           yFract="0.06660803"
                           z3="5.54052"
                           zFract="0.24975771"/>
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                           id="a12"
                           x3="4.94355"
                           xFract="0.31835283"
                           y3="2.8725"
                           yFract="0.32022555"
                           z3="5.70154"
                           zFract="0.24976321"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21485"
                           xFract="0.14104515"
                           y3="1.31552"
                           yFract="0.14665382"
                           z3="7.57834"
                           zFract="0.34872759"/>
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                           id="a14"
                           x3="3.47915"
                           xFract="0.14029113"
                           y3="3.5299"
                           yFract="0.39351233"
                           z3="7.75763"
                           zFract="0.34983463"/>
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                           id="a15"
                           x3="4.81267"
                           xFract="0.39481493"
                           y3="1.26775"
                           yFract="0.14132844"
                           z3="7.65416"
                           zFract="0.34488621"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07906"
                           xFract="0.39247594"
                           y3="3.51431"
                           yFract="0.39177436"
                           z3="7.96141"
                           zFract="0.35196673"/>
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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"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           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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                           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"
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04555"
                           xFract="0.06613298"
                           y3="0.6291"
                           yFract="0.0701319"
                           z3="5.36761"
                           zFract="0.249013"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3618"
                           xFract="0.07095211"
                           y3="2.83355"
                           yFract="0.31588341"
                           z3="5.5443"
                           zFract="0.24986413"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63068"
                           xFract="0.31776093"
                           y3="0.59781"
                           yFract="0.0666437"
                           z3="5.54131"
                           zFract="0.24979572"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94271"
                           xFract="0.31828829"
                           y3="2.8722"
                           yFract="0.3201921"
                           z3="5.70005"
                           zFract="0.24969588"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22838"
                           xFract="0.14160946"
                           y3="1.32891"
                           yFract="0.14814654"
                           z3="7.54195"
                           zFract="0.34695041"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47939"
                           xFract="0.14026324"
                           y3="3.53082"
                           yFract="0.39361489"
                           z3="7.75522"
                           zFract="0.34971877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81317"
                           xFract="0.39491879"
                           y3="1.26675"
                           yFract="0.14121696"
                           z3="7.65259"
                           zFract="0.34481241"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07651"
                           xFract="0.39227165"
                           y3="3.51355"
                           yFract="0.39168963"
                           z3="7.95244"
                           zFract="0.35155243"/>
                     <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="3.61775"
                           xFract="0.06781663"
                           y3="5.07628"
                           yFract="0.56590236"
                           z3="5.68349"
                           zFract="0.24905722"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22689"
                           xFract="0.56808375"
                           y3="0.60931"
                           yFract="0.06792572"
                           z3="5.66781"
                           zFract="0.24824954"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91326"
                           xFract="0.06687481"
                           y3="7.34837"
                           yFract="0.81919436"
                           z3="5.84135"
                           zFract="0.2489674"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50765"
                           xFract="0.56679176"
                           y3="2.86203"
                           yFract="0.31905835"
                           z3="5.85812"
                           zFract="0.24976464"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20532"
                           xFract="0.31745254"
                           y3="5.08511"
                           yFract="0.56688673"
                           z3="5.84247"
                           zFract="0.24907185"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82346"
                           xFract="0.82038828"
                           y3="0.58575"
                           yFract="0.06529926"
                           z3="5.85492"
                           zFract="0.24961861"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51654"
                           xFract="0.31949811"
                           y3="7.33075"
                           yFract="0.81723009"
                           z3="6.00365"
                           zFract="0.24913741"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.0782"
                           xFract="0.81635952"
                           y3="2.84246"
                           yFract="0.31687669"
                           z3="6.01339"
                           zFract="0.24970089"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81117"
                           xFract="0.14479325"
                           y3="5.76751"
                           yFract="0.6429605"
                           z3="7.80728"
                           zFract="0.34459499"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37462"
                           xFract="0.64160611"
                           y3="1.28321"
                           yFract="0.14305191"
                           z3="7.81108"
                           zFract="0.34486657"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07253"
                           xFract="0.14292207"
                           y3="7.99689"
                           yFract="0.8914912"
                           z3="7.95074"
                           zFract="0.34399609"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70772"
                           xFract="0.64654026"
                           y3="3.51492"
                           yFract="0.39184236"
                           z3="8.05721"
                           zFract="0.34889762"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37315"
                           xFract="0.39166175"
                           y3="5.78163"
                           yFract="0.64453459"
                           z3="7.93114"
                           zFract="0.34301873"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98392"
                           xFract="0.89302268"
                           y3="1.2978"
                           yFract="0.1446784"
                           z3="8.06606"
                           zFract="0.34933524"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67509"
                           xFract="0.39400031"
                           y3="8.00584"
                           yFract="0.89248894"
                           z3="8.25302"
                           zFract="0.3507238"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2643"
                           xFract="0.89309834"
                           y3="3.52523"
                           yFract="0.39299171"
                           z3="8.13572"
                           zFract="0.34520507"/>
                     <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="8.82748"
                           xFract="0.57052369"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="6.00279"
                           zFract="0.2490526"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06804"
                           xFract="0.5656601"
                           y3="7.33935"
                           yFract="0.81818881"
                           z3="6.16661"
                           zFract="0.24944416"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39736"
                           xFract="0.8175189"
                           y3="5.11788"
                           yFract="0.57053992"
                           z3="6.17723"
                           zFract="0.24981922"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68814"
                           xFract="0.81911687"
                           y3="7.3360"
                           yFract="0.81781535"
                           z3="6.33451"
                           zFract="0.24980584"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9735"
                           xFract="0.6454634"
                           y3="5.73769"
                           yFract="0.63963617"
                           z3="8.21872"
                           zFract="0.34914805"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26576"
                           xFract="0.64340388"
                           y3="8.02425"
                           yFract="0.89454128"
                           z3="8.28715"
                           zFract="0.34482686"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53024"
                           xFract="0.89225685"
                           y3="5.74404"
                           yFract="0.64034407"
                           z3="8.38919"
                           zFract="0.34979753"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83334"
                           xFract="0.8925335"
                           y3="8.0074"
                           yFract="0.89266285"
                           z3="8.5945"
                           zFract="0.35193765"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.40148"
                           xFract="0.29804642"
                           y3="2.29458"
                           yFract="0.25579918"
                           z3="10.00307"
                           zFract="0.45510793"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.34691"
                           xFract="0.09971795"
                           y3="0.54889"
                           yFract="0.06119011"
                           z3="9.69879"
                           zFract="0.45249074"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.57819"
                           xFract="0.50998793"
                           y3="4.00774"
                           yFract="0.4467818"
                           z3="10.24231"
                           zFract="0.4543604"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56281"
                           xFract="0.01213583"
                           y3="5.98334"
                           yFract="0.66702117"
                           z3="10.06997"
                           zFract="0.45452159"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.30608"
                           xFract="0.75377885"
                           y3="0.88463"
                           yFract="0.09861832"
                           z3="10.19195"
                           zFract="0.45510154"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.39505"
                           xFract="0.60784016"
                           y3="7.14901"
                           yFract="0.79696976"
                           z3="10.51941"
                           zFract="0.4540512"/>
                     <atom elementType="I"
                           id="a71"
                           x3="7.1529"
                           xFract="0.29882121"
                           y3="7.0701"
                           yFract="0.78817289"
                           z3="10.79722"
                           zFract="0.47663688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.13">
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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"
                           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="1.04544"
                           xFract="0.066154"
                           y3="0.62853"
                           yFract="0.07006836"
                           z3="5.36577"
                           zFract="0.24892751"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36203"
                           xFract="0.07087494"
                           y3="2.83534"
                           yFract="0.31608296"
                           z3="5.54189"
                           zFract="0.24974685"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63107"
                           xFract="0.3178114"
                           y3="0.59758"
                           yFract="0.06661806"
                           z3="5.5405"
                           zFract="0.24975679"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94252"
                           xFract="0.31828602"
                           y3="2.87191"
                           yFract="0.32015977"
                           z3="5.69943"
                           zFract="0.24966768"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23374"
                           xFract="0.14201929"
                           y3="1.33086"
                           yFract="0.14836392"
                           z3="7.52669"
                           zFract="0.34621218"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48025"
                           xFract="0.14028362"
                           y3="3.53195"
                           yFract="0.39374086"
                           z3="7.7549"
                           zFract="0.34969931"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81334"
                           xFract="0.39494966"
                           y3="1.26649"
                           yFract="0.14118797"
                           z3="7.65317"
                           zFract="0.3448397"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07553"
                           xFract="0.39213972"
                           y3="3.51422"
                           yFract="0.39176432"
                           z3="7.94897"
                           zFract="0.35139053"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           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"/>
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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 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04521"
                           xFract="0.0662034"
                           y3="0.62724"
                           yFract="0.06992455"
                           z3="5.36155"
                           zFract="0.24873136"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36256"
                           xFract="0.07069794"
                           y3="2.83945"
                           yFract="0.31654114"
                           z3="5.53635"
                           zFract="0.24947725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63199"
                           xFract="0.31793032"
                           y3="0.59704"
                           yFract="0.06655786"
                           z3="5.53862"
                           zFract="0.24966639"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94208"
                           xFract="0.31828125"
                           y3="2.87123"
                           yFract="0.32008397"
                           z3="5.69801"
                           zFract="0.24960314"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24604"
                           xFract="0.14296004"
                           y3="1.33533"
                           yFract="0.14886224"
                           z3="7.49164"
                           zFract="0.34451663"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48224"
                           xFract="0.1403316"
                           y3="3.53455"
                           yFract="0.39403071"
                           z3="7.75416"
                           zFract="0.34965433"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81372"
                           xFract="0.39501971"
                           y3="1.26589"
                           yFract="0.14112108"
                           z3="7.6545"
                           zFract="0.34490232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0733"
                           xFract="0.39183864"
                           y3="3.51576"
                           yFract="0.391936"
                           z3="7.94099"
                           zFract="0.35101814"/>
                     <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="3.61681"
                           xFract="0.067703"
                           y3="5.07669"
                           yFract="0.56594807"
                           z3="5.68246"
                           zFract="0.24901068"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2277"
                           xFract="0.56814539"
                           y3="0.60961"
                           yFract="0.06795916"
                           z3="5.66686"
                           zFract="0.24820191"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90989"
                           xFract="0.06655738"
                           y3="7.34822"
                           yFract="0.81917764"
                           z3="5.83767"
                           zFract="0.24880387"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50759"
                           xFract="0.56684261"
                           y3="2.86101"
                           yFract="0.31894464"
                           z3="5.85482"
                           zFract="0.24961092"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20275"
                           xFract="0.31730573"
                           y3="5.08328"
                           yFract="0.56668272"
                           z3="5.83785"
                           zFract="0.24886449"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82334"
                           xFract="0.82030561"
                           y3="0.58703"
                           yFract="0.06544195"
                           z3="5.85429"
                           zFract="0.24958712"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51747"
                           xFract="0.31933646"
                           y3="7.33528"
                           yFract="0.81773509"
                           z3="5.99885"
                           zFract="0.24890084"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07877"
                           xFract="0.81642961"
                           y3="2.84219"
                           yFract="0.31684659"
                           z3="6.01041"
                           zFract="0.24955919"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8112"
                           xFract="0.14470063"
                           y3="5.76923"
                           yFract="0.64315225"
                           z3="7.80951"
                           zFract="0.34469717"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37459"
                           xFract="0.6417326"
                           y3="1.28088"
                           yFract="0.14279217"
                           z3="7.80619"
                           zFract="0.34463998"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07773"
                           xFract="0.14331866"
                           y3="7.9988"
                           yFract="0.89170412"
                           z3="7.94718"
                           zFract="0.34381004"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.72319"
                           xFract="0.64776967"
                           y3="3.51971"
                           yFract="0.39237635"
                           z3="8.02247"
                           zFract="0.347207"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37404"
                           xFract="0.3918183"
                           y3="5.78036"
                           yFract="0.64439302"
                           z3="7.93979"
                           zFract="0.34342613"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98098"
                           xFract="0.89277402"
                           y3="1.29716"
                           yFract="0.14460706"
                           z3="8.05538"
                           zFract="0.34884123"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68164"
                           xFract="0.39483615"
                           y3="8.00219"
                           yFract="0.89208204"
                           z3="8.23073"
                           zFract="0.34966003"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26529"
                           xFract="0.89307576"
                           y3="3.52736"
                           yFract="0.39322917"
                           z3="8.13554"
                           zFract="0.34519017"/>
                     <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="8.83025"
                           xFract="0.57078201"
                           y3="5.09246"
                           yFract="0.5677061"
                           z3="5.9992"
                           zFract="0.24887506"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07229"
                           xFract="0.56615755"
                           y3="7.33779"
                           yFract="0.8180149"
                           z3="6.16069"
                           zFract="0.24915538"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39841"
                           xFract="0.81762539"
                           y3="5.11779"
                           yFract="0.57052989"
                           z3="6.17509"
                           zFract="0.24971544"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6876"
                           xFract="0.81908855"
                           y3="7.33557"
                           yFract="0.81776742"
                           z3="6.33353"
                           zFract="0.24976191"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97558"
                           xFract="0.64559671"
                           y3="5.73891"
                           yFract="0.63977218"
                           z3="8.21555"
                           zFract="0.34899055"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26998"
                           xFract="0.64365688"
                           y3="8.02704"
                           yFract="0.89485231"
                           z3="8.28037"
                           zFract="0.34449035"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53149"
                           xFract="0.89235214"
                           y3="5.7445"
                           yFract="0.64039535"
                           z3="8.38855"
                           zFract="0.34976298"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83597"
                           xFract="0.89280606"
                           y3="8.00707"
                           yFract="0.89262606"
                           z3="8.59101"
                           zFract="0.35176606"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.41277"
                           xFract="0.29899727"
                           y3="2.29711"
                           yFract="0.25608122"
                           z3="10.01115"
                           zFract="0.45545209"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.27518"
                           xFract="0.08162412"
                           y3="0.74986"
                           yFract="0.0835942"
                           z3="9.75062"
                           zFract="0.45480584"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.59183"
                           xFract="0.51319282"
                           y3="3.97377"
                           yFract="0.44299484"
                           z3="10.29225"
                           zFract="0.45673242"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56478"
                           xFract="0.0125606"
                           y3="5.97912"
                           yFract="0.66655073"
                           z3="10.07077"
                           zFract="0.45456068"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.27718"
                           xFract="0.75376902"
                           y3="0.8345"
                           yFract="0.09302984"
                           z3="10.20219"
                           zFract="0.45575147"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.45651"
                           xFract="0.61392721"
                           y3="7.14638"
                           yFract="0.79667657"
                           z3="10.51382"
                           zFract="0.45361468"/>
                     <atom elementType="I"
                           id="a71"
                           x3="7.11016"
                           xFract="0.30199988"
                           y3="6.93846"
                           yFract="0.7734977"
                           z3="10.87592"
                           zFract="0.48069073"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.15">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04473"
                           xFract="0.06630027"
                           y3="0.62466"
                           yFract="0.06963693"
                           z3="5.3531"
                           zFract="0.24833864"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36362"
                           xFract="0.07034394"
                           y3="2.84767"
                           yFract="0.3174575"
                           z3="5.52527"
                           zFract="0.24893804"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63382"
                           xFract="0.31816608"
                           y3="0.59598"
                           yFract="0.06643969"
                           z3="5.53486"
                           zFract="0.2494856"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94122"
                           xFract="0.31827309"
                           y3="2.86988"
                           yFract="0.31993347"
                           z3="5.69518"
                           zFract="0.24947444"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27065"
                           xFract="0.14484251"
                           y3="1.34427"
                           yFract="0.14985887"
                           z3="7.42155"
                           zFract="0.34112598"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4862"
                           xFract="0.14042563"
                           y3="3.53975"
                           yFract="0.3946104"
                           z3="7.7527"
                           zFract="0.34956538"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81449"
                           xFract="0.39515967"
                           y3="1.26471"
                           yFract="0.14098954"
                           z3="7.65716"
                           zFract="0.34502748"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06883"
                           xFract="0.39123551"
                           y3="3.51884"
                           yFract="0.39227936"
                           z3="7.92503"
                           zFract="0.35027339"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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="3.61549"
                           xFract="0.06754375"
                           y3="5.07726"
                           yFract="0.56601161"
                           z3="5.68103"
                           zFract="0.24894611"/>
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                           id="a34"
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                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</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="1.0448"
                           xFract="0.06628649"
                           y3="0.62503"
                           yFract="0.06967818"
                           z3="5.35432"
                           zFract="0.24839534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36346"
                           xFract="0.07039455"
                           y3="2.84648"
                           yFract="0.31732484"
                           z3="5.52687"
                           zFract="0.24901593"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63356"
                           xFract="0.31813262"
                           y3="0.59613"
                           yFract="0.06645642"
                           z3="5.5354"
                           zFract="0.24951156"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94134"
                           xFract="0.31827414"
                           y3="2.87007"
                           yFract="0.31995465"
                           z3="5.69559"
                           zFract="0.24949311"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26709"
                           xFract="0.14457058"
                           y3="1.34297"
                           yFract="0.14971394"
                           z3="7.43168"
                           zFract="0.34161604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48563"
                           xFract="0.14041274"
                           y3="3.53899"
                           yFract="0.39452568"
                           z3="7.75291"
                           zFract="0.3495782"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81438"
                           xFract="0.3951396"
                           y3="1.26488"
                           yFract="0.14100849"
                           z3="7.65677"
                           zFract="0.34500913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06948"
                           xFract="0.39132333"
                           y3="3.51839"
                           yFract="0.39222919"
                           z3="7.92734"
                           zFract="0.35038118"/>
                     <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="3.61568"
                           xFract="0.06756656"
                           y3="5.07718"
                           yFract="0.56600269"
                           z3="5.68124"
                           zFract="0.2489556"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22867"
                           xFract="0.56821971"
                           y3="0.60996"
                           yFract="0.06799818"
                           z3="5.66573"
                           zFract="0.24814525"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90587"
                           xFract="0.06617879"
                           y3="7.34804"
                           yFract="0.81915757"
                           z3="5.8333"
                           zFract="0.24860972"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50751"
                           xFract="0.56690262"
                           y3="2.85979"
                           yFract="0.31880864"
                           z3="5.85087"
                           zFract="0.24942695"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19969"
                           xFract="0.31713044"
                           y3="5.08111"
                           yFract="0.56644081"
                           z3="5.83234"
                           zFract="0.24861715"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82319"
                           xFract="0.82020725"
                           y3="0.58854"
                           yFract="0.06561028"
                           z3="5.85354"
                           zFract="0.24954967"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51857"
                           xFract="0.31914292"
                           y3="7.34068"
                           yFract="0.81833708"
                           z3="5.99313"
                           zFract="0.24861896"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07945"
                           xFract="0.81651311"
                           y3="2.84187"
                           yFract="0.31681092"
                           z3="6.00687"
                           zFract="0.24939085"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81124"
                           xFract="0.1445901"
                           y3="5.77129"
                           yFract="0.64338189"
                           z3="7.81216"
                           zFract="0.34481856"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37455"
                           xFract="0.64188256"
                           y3="1.27811"
                           yFract="0.14248337"
                           z3="7.80036"
                           zFract="0.34436984"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08393"
                           xFract="0.14379192"
                           y3="8.00107"
                           yFract="0.89195718"
                           z3="7.94294"
                           zFract="0.34358845"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.74163"
                           xFract="0.64923563"
                           y3="3.52541"
                           yFract="0.39301178"
                           z3="7.98106"
                           zFract="0.34519181"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3751"
                           xFract="0.39200517"
                           y3="5.77884"
                           yFract="0.64422357"
                           z3="7.9501"
                           zFract="0.34391172"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97749"
                           xFract="0.89247887"
                           y3="1.2964"
                           yFract="0.14452233"
                           z3="8.04264"
                           zFract="0.34825188"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68944"
                           xFract="0.39583169"
                           y3="7.99784"
                           yFract="0.8915971"
                           z3="8.20416"
                           zFract="0.34839203"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26648"
                           xFract="0.8930503"
                           y3="3.52989"
                           yFract="0.39351121"
                           z3="8.13533"
                           zFract="0.34517261"/>
                     <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="8.83355"
                           xFract="0.5710899"
                           y3="5.09266"
                           yFract="0.5677284"
                           z3="5.99491"
                           zFract="0.24866293"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07736"
                           xFract="0.56675149"
                           y3="7.33592"
                           yFract="0.81780644"
                           z3="6.15363"
                           zFract="0.248811"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39966"
                           xFract="0.81775289"
                           y3="5.11767"
                           yFract="0.57051651"
                           z3="6.17253"
                           zFract="0.24959133"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68696"
                           xFract="0.81905556"
                           y3="7.33505"
                           yFract="0.81770945"
                           z3="6.33236"
                           zFract="0.24970946"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97806"
                           xFract="0.64575592"
                           y3="5.74036"
                           yFract="0.63993383"
                           z3="8.21177"
                           zFract="0.34880275"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27502"
                           xFract="0.64395915"
                           y3="8.03037"
                           yFract="0.89522354"
                           z3="8.27228"
                           zFract="0.34408881"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53298"
                           xFract="0.89246563"
                           y3="5.74505"
                           yFract="0.64045667"
                           z3="8.38779"
                           zFract="0.34972193"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83911"
                           xFract="0.89313124"
                           y3="8.00668"
                           yFract="0.89258258"
                           z3="8.58686"
                           zFract="0.35156198"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.42623"
                           xFract="0.30013012"
                           y3="2.30014"
                           yFract="0.256419"
                           z3="10.02079"
                           zFract="0.45586272"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.18968"
                           xFract="0.06005682"
                           y3="0.98941"
                           yFract="0.11029917"
                           z3="9.8124"
                           zFract="0.45756538"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.60808"
                           xFract="0.51701208"
                           y3="3.93328"
                           yFract="0.43848102"
                           z3="10.35177"
                           zFract="0.4595595"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.56712"
                           xFract="0.01306612"
                           y3="5.97409"
                           yFract="0.66598998"
                           z3="10.07172"
                           zFract="0.45460712"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.24272"
                           xFract="0.75375594"
                           y3="0.77475"
                           yFract="0.08636893"
                           z3="10.2144"
                           zFract="0.45652639"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.52977"
                           xFract="0.62118322"
                           y3="7.14324"
                           yFract="0.79632652"
                           z3="10.50716"
                           zFract="0.45309451"/>
                     <atom elementType="I"
                           id="a71"
                           x3="7.05922"
                           xFract="0.30578973"
                           y3="6.78154"
                           yFract="0.7560043"
                           z3="10.96973"
                           zFract="0.48552289"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
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                     <bond atomRefs2="a6 a33" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <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 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04318"
                           xFract="0.06624318"
                           y3="0.62299"
                           yFract="0.06945076"
                           z3="5.34862"
                           zFract="0.24813467"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36409"
                           xFract="0.0700162"
                           y3="2.85439"
                           yFract="0.31820665"
                           z3="5.51618"
                           zFract="0.24849687"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63876"
                           xFract="0.31866637"
                           y3="0.59557"
                           yFract="0.06639399"
                           z3="5.52706"
                           zFract="0.24910426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94017"
                           xFract="0.31824489"
                           y3="2.86856"
                           yFract="0.31978632"
                           z3="5.69388"
                           zFract="0.24941838"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25843"
                           xFract="0.1444748"
                           y3="1.32962"
                           yFract="0.14822569"
                           z3="7.44803"
                           zFract="0.34243422"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48899"
                           xFract="0.14062425"
                           y3="3.54103"
                           yFract="0.39475309"
                           z3="7.75364"
                           zFract="0.34959952"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8150"
                           xFract="0.39517621"
                           y3="1.2653"
                           yFract="0.14105531"
                           z3="7.66089"
                           zFract="0.34520089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07215"
                           xFract="0.39154866"
                           y3="3.51898"
                           yFract="0.39229497"
                           z3="7.92456"
                           zFract="0.35024141"/>
                     <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="3.61565"
                           xFract="0.06751201"
                           y3="5.07811"
                           yFract="0.56610637"
                           z3="5.6815"
                           zFract="0.24896639"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22828"
                           xFract="0.56816869"
                           y3="0.6102"
                           yFract="0.06802494"
                           z3="5.66362"
                           zFract="0.24804649"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90537"
                           xFract="0.06617266"
                           y3="7.34728"
                           yFract="0.81907285"
                           z3="5.83261"
                           zFract="0.2485799"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50617"
                           xFract="0.56682751"
                           y3="2.85881"
                           yFract="0.31869939"
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</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="1.03831"
                           xFract="0.06611172"
                           y3="0.61688"
                           yFract="0.06876962"
                           z3="5.33151"
                           zFract="0.2473522"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36598"
                           xFract="0.06888059"
                           y3="2.87813"
                           yFract="0.32085318"
                           z3="5.48411"
                           zFract="0.24693968"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65436"
                           xFract="0.32026763"
                           y3="0.59389"
                           yFract="0.0662067"
                           z3="5.50205"
                           zFract="0.24788284"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93667"
                           xFract="0.31815868"
                           y3="2.86402"
                           yFract="0.3192802"
                           z3="5.68876"
                           zFract="0.24919465"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23243"
                           xFract="0.14418554"
                           y3="1.28957"
                           yFract="0.14376093"
                           z3="7.49709"
                           zFract="0.34488929"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49906"
                           xFract="0.14125781"
                           y3="3.54715"
                           yFract="0.39543535"
                           z3="7.75583"
                           zFract="0.3496635"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81686"
                           xFract="0.39528492"
                           y3="1.26658"
                           yFract="0.14119801"
                           z3="7.67326"
                           zFract="0.34577663"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08017"
                           xFract="0.39222507"
                           y3="3.52076"
                           yFract="0.3924934"
                           z3="7.91621"
                           zFract="0.3498216"/>
                     <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="3.61555"
                           xFract="0.06734686"
                           y3="5.08091"
                           yFract="0.56641851"
                           z3="5.68226"
                           zFract="0.24899784"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2271"
                           xFract="0.56801409"
                           y3="0.61093"
                           yFract="0.06810632"
                           z3="5.65729"
                           zFract="0.24775021"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90388"
                           xFract="0.06615579"
                           y3="7.34499"
                           yFract="0.81881756"
                           z3="5.83054"
                           zFract="0.24849043"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50214"
                           xFract="0.56660177"
                           y3="2.85586"
                           yFract="0.31837052"
                           z3="5.83636"
                           zFract="0.24876487"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20423"
                           xFract="0.3172872"
                           y3="5.08619"
                           yFract="0.56700713"
                           z3="5.83814"
                           zFract="0.24886903"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82471"
                           xFract="0.82029143"
                           y3="0.58967"
                           yFract="0.06573626"
                           z3="5.84967"
                           zFract="0.24936092"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51733"
                           xFract="0.3192002"
                           y3="7.33749"
                           yFract="0.81798146"
                           z3="5.98358"
                           zFract="0.24817758"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09711"
                           xFract="0.81852619"
                           y3="2.83636"
                           yFract="0.31619667"
                           z3="5.98181"
                           zFract="0.24816753"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81939"
                           xFract="0.14500253"
                           y3="5.77805"
                           yFract="0.6441355"
                           z3="7.81383"
                           zFract="0.3448625"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.38846"
                           xFract="0.64277125"
                           y3="1.28632"
                           yFract="0.14339862"
                           z3="7.80768"
                           zFract="0.34466113"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11202"
                           xFract="0.14544325"
                           y3="8.02023"
                           yFract="0.89409313"
                           z3="7.98063"
                           zFract="0.34525246"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7143"
                           xFract="0.64517053"
                           y3="3.55104"
                           yFract="0.39586901"
                           z3="7.97902"
                           zFract="0.34513168"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37863"
                           xFract="0.39215537"
                           y3="5.78228"
                           yFract="0.64460706"
                           z3="7.98291"
                           zFract="0.34544277"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99565"
                           xFract="0.89525718"
                           y3="1.27798"
                           yFract="0.14246887"
                           z3="8.05462"
                           zFract="0.3487951"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68054"
                           xFract="0.39534899"
                           y3="7.99104"
                           yFract="0.89083904"
                           z3="8.19671"
                           zFract="0.3480778"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27728"
                           xFract="0.8941026"
                           y3="3.52974"
                           yFract="0.39349449"
                           z3="8.13997"
                           zFract="0.34536047"/>
                     <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="8.82914"
                           xFract="0.56978066"
                           y3="5.10856"
                           yFract="0.56950093"
                           z3="5.98406"
                           zFract="0.24813753"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08751"
                           xFract="0.56785091"
                           y3="7.33379"
                           yFract="0.81756898"
                           z3="6.13668"
                           zFract="0.24798608"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40269"
                           xFract="0.81834787"
                           y3="5.11223"
                           yFract="0.56991006"
                           z3="6.17026"
                           zFract="0.24948465"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.69017"
                           xFract="0.81940917"
                           y3="7.33427"
                           yFract="0.81762249"
                           z3="6.32316"
                           zFract="0.24926773"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97886"
                           xFract="0.64507414"
                           y3="5.75403"
                           yFract="0.64145775"
                           z3="8.21571"
                           zFract="0.34896338"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2817"
                           xFract="0.64390018"
                           y3="8.04306"
                           yFract="0.89663822"
                           z3="8.24262"
                           zFract="0.34264988"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53631"
                           xFract="0.89270256"
                           y3="5.74658"
                           yFract="0.64062723"
                           z3="8.39003"
                           zFract="0.34981538"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85142"
                           xFract="0.89449"
                           y3="8.00364"
                           yFract="0.89224369"
                           z3="8.57413"
                           zFract="0.35093132"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.4641"
                           xFract="0.30393074"
                           y3="2.29762"
                           yFract="0.25613807"
                           z3="10.00556"
                           zFract="0.45503956"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.2362"
                           xFract="0.06192093"
                           y3="1.03682"
                           yFract="0.11558442"
                           z3="9.83427"
                           zFract="0.45838313"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.67017"
                           xFract="0.52036348"
                           y3="3.98101"
                           yFract="0.44380195"
                           z3="10.44443"
                           zFract="0.4636695"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.57969"
                           xFract="0.01518468"
                           y3="5.95782"
                           yFract="0.66417621"
                           z3="10.06153"
                           zFract="0.45411756"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.07497"
                           xFract="0.74042809"
                           y3="0.72275"
                           yFract="0.08057198"
                           z3="10.23022"
                           zFract="0.45784319"/>
                     <atom elementType="I"
                           id="a70"
                           x3="10.5035"
                           xFract="0.62020538"
                           y3="7.11512"
                           yFract="0.79319171"
                           z3="10.50269"
                           zFract="0.45300652"/>
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                           id="a71"
                           x3="6.99958"
                           xFract="0.30180999"
                           y3="6.74939"
                           yFract="0.75242023"
                           z3="11.01558"
                           zFract="0.48791049"/>
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                     <bond atomRefs2="a5 a12" order="S"/>
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a57" 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"/>
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                     <bond atomRefs2="a43 a45" 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 a48" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.03679"
                           xFract="0.06607141"
                           y3="0.61496"
                           yFract="0.06855558"
                           z3="5.32614"
                           zFract="0.2471066"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36657"
                           xFract="0.06852336"
                           y3="2.88559"
                           yFract="0.32168482"
                           z3="5.47404"
                           zFract="0.24645072"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65926"
                           xFract="0.32077072"
                           y3="0.59336"
                           yFract="0.06614762"
                           z3="5.49419"
                           zFract="0.24749899"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93557"
                           xFract="0.3181312"
                           y3="2.8626"
                           yFract="0.3191219"
                           z3="5.68716"
                           zFract="0.24912476"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22427"
                           xFract="0.14409534"
                           y3="1.27699"
                           yFract="0.14235851"
                           z3="7.51249"
                           zFract="0.34565995"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50222"
                           xFract="0.14145665"
                           y3="3.54907"
                           yFract="0.39564939"
                           z3="7.75652"
                           zFract="0.3496837"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81745"
                           xFract="0.39531974"
                           y3="1.26698"
                           yFract="0.1412426"
                           z3="7.67715"
                           zFract="0.34595767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08268"
                           xFract="0.3924366"
                           y3="3.52132"
                           yFract="0.39255583"
                           z3="7.91359"
                           zFract="0.34968989"/>
                     <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="3.61552"
                           xFract="0.06729509"
                           y3="5.08179"
                           yFract="0.56651661"
                           z3="5.6825"
                           zFract="0.24900777"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22673"
                           xFract="0.56796555"
                           y3="0.61116"
                           yFract="0.06813196"
                           z3="5.6553"
                           zFract="0.24765707"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90341"
                           xFract="0.06615034"
                           y3="7.34427"
                           yFract="0.81873729"
                           z3="5.82989"
                           zFract="0.24846234"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50087"
                           xFract="0.56653065"
                           y3="2.85493"
                           yFract="0.31826685"
                           z3="5.83295"
                           zFract="0.24860931"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20529"
                           xFract="0.31732358"
                           y3="5.08738"
                           yFract="0.56713979"
                           z3="5.8395"
                           zFract="0.24892811"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82506"
                           xFract="0.82031027"
                           y3="0.58994"
                           yFract="0.06576636"
                           z3="5.84876"
                           zFract="0.24931656"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51704"
                           xFract="0.31921382"
                           y3="7.33674"
                           yFract="0.81789785"
                           z3="5.98133"
                           zFract="0.24807359"/>
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           xFract="0.24343304"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="7.75257"
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                           zFract="0.05000415"/>
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                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="3.75345"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
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                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.24343384"
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                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           zFract="0.15000403"/>
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                           z3="3.96452"
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                           z3="4.1228"
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                           z3="5.98632"
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                           z3="7.80536"
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                           y3="3.5620"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a57" 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"/>
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                     <bond atomRefs2="a43 a45" 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="a45 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.05898"
                           xFract="0.06844629"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.34229"
                           zFract="0.24781095"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36775"
                           xFract="0.07033056"
                           y3="2.8551"
                           yFract="0.3182858"
                           z3="5.51384"
                           zFract="0.24837479"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64325"
                           xFract="0.31801032"
                           y3="0.6152"
                           yFract="0.06858233"
                           z3="5.52393"
                           zFract="0.24891094"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92708"
                           xFract="0.31758873"
                           y3="2.85759"
                           yFract="0.31856338"
                           z3="5.6851"
                           zFract="0.2490605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24157"
                           xFract="0.14699377"
                           y3="1.25491"
                           yFract="0.13989704"
                           z3="7.48462"
                           zFract="0.34433285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50406"
                           xFract="0.14235753"
                           y3="3.53605"
                           yFract="0.39419793"
                           z3="7.74435"
                           zFract="0.34912633"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80702"
                           xFract="0.39503954"
                           y3="1.25387"
                           yFract="0.1397811"
                           z3="7.65483"
                           zFract="0.34495728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09971"
                           xFract="0.39376793"
                           y3="3.52699"
                           yFract="0.39318792"
                           z3="7.89623"
                           zFract="0.34881276"/>
                     <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="3.62769"
                           xFract="0.06793451"
                           y3="5.09146"
                           yFract="0.56759462"
                           z3="5.68894"
                           zFract="0.24926015"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23237"
                           xFract="0.56780438"
                           y3="0.62388"
                           yFract="0.06954998"
                           z3="5.65156"
                           zFract="0.24744321"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91619"
                           xFract="0.06733685"
                           y3="7.34515"
                           yFract="0.81883539"
                           z3="5.84589"
                           zFract="0.24917838"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50668"
                           xFract="0.56725775"
                           y3="2.85195"
                           yFract="0.31793464"
                           z3="5.82919"
                           zFract="0.24842023"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21219"
                           xFract="0.31786284"
                           y3="5.08968"
                           yFract="0.56739619"
                           z3="5.85618"
                           zFract="0.24969081"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82491"
                           xFract="0.81993093"
                           y3="0.59651"
                           yFract="0.06649878"
                           z3="5.8539"
                           zFract="0.24954837"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5078"
                           xFract="0.31836006"
                           y3="7.33603"
                           yFract="0.8178187"
                           z3="5.9967"
                           zFract="0.24882612"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10069"
                           xFract="0.81879173"
                           y3="2.83781"
                           yFract="0.31635831"
                           z3="5.99274"
                           zFract="0.24867012"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85019"
                           xFract="0.14696247"
                           y3="5.79637"
                           yFract="0.64617781"
                           z3="7.8073"
                           zFract="0.34443514"/>
                     <atom elementType="Cu"
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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 a48" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05524"
                           xFract="0.0681514"
                           y3="0.60962"
                           yFract="0.06796028"
                           z3="5.35037"
                           zFract="0.24820471"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36713"
                           xFract="0.07051441"
                           y3="2.85071"
                           yFract="0.3177964"
                           z3="5.52577"
                           zFract="0.24894641"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64398"
                           xFract="0.31845849"
                           y3="0.6084"
                           yFract="0.06782427"
                           z3="5.52182"
                           zFract="0.24882071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93007"
                           xFract="0.31751625"
                           y3="2.8641"
                           yFract="0.31928912"
                           z3="5.6804"
                           zFract="0.24881939"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23902"
                           xFract="0.14636078"
                           y3="1.26187"
                           yFract="0.14067294"
                           z3="7.5098"
                           zFract="0.34551581"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50291"
                           xFract="0.1425329"
                           y3="3.53089"
                           yFract="0.39362269"
                           z3="7.74468"
                           zFract="0.34915383"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81152"
                           xFract="0.39548453"
                           y3="1.25369"
                           yFract="0.13976103"
                           z3="7.65161"
                           zFract="0.34479278"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10012"
                           xFract="0.39381478"
                           y3="3.52686"
                           yFract="0.39317343"
                           z3="7.89434"
                           zFract="0.34872268"/>
                     <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="3.62806"
                           xFract="0.06818852"
                           y3="5.08753"
                           yFract="0.56715651"
                           z3="5.68942"
                           zFract="0.24928828"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23394"
                           xFract="0.56805888"
                           y3="0.62203"
                           yFract="0.06934374"
                           z3="5.65185"
                           zFract="0.24745545"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92356"
                           xFract="0.06754504"
                           y3="7.35423"
                           yFract="0.81984763"
                           z3="5.84522"
                           zFract="0.24911036"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51103"
                           xFract="0.56730119"
                           y3="2.85874"
                           yFract="0.31869158"
                           z3="5.82732"
                           zFract="0.24830817"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21814"
                           xFract="0.31870677"
                           y3="5.08484"
                           yFract="0.56685663"
                           z3="5.85366"
                           zFract="0.24956291"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83369"
                           xFract="0.82080464"
                           y3="0.59606"
                           yFract="0.06644861"
                           z3="5.85343"
                           zFract="0.24950162"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50972"
                           xFract="0.31844792"
                           y3="7.33779"
                           yFract="0.8180149"
                           z3="6.00325"
                           zFract="0.24912647"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09449"
                           xFract="0.81817075"
                           y3="2.8382"
                           yFract="0.31640179"
                           z3="6.00445"
                           zFract="0.24923948"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85536"
                           xFract="0.1474339"
                           y3="5.79688"
                           yFract="0.64623466"
                           z3="7.81635"
                           zFract="0.34484607"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43176"
                           xFract="0.64572181"
                           y3="1.30856"
                           yFract="0.14587793"
                           z3="7.8095"
                           zFract="0.34458485"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13896"
                           xFract="0.14812903"
                           y3="8.01876"
                           yFract="0.89392926"
                           z3="8.0279"
                           zFract="0.34740594"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68849"
                           xFract="0.6414084"
                           y3="3.57386"
                           yFract="0.39841297"
                           z3="7.99658"
                           zFract="0.34599599"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <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 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05154"
                           xFract="0.06738948"
                           y3="0.6169"
                           yFract="0.06877185"
                           z3="5.37352"
                           zFract="0.24929474"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36546"
                           xFract="0.07079668"
                           y3="2.84272"
                           yFract="0.31690568"
                           z3="5.53635"
                           zFract="0.24946342"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64103"
                           xFract="0.3186087"
                           y3="0.60056"
                           yFract="0.06695027"
                           z3="5.52258"
                           zFract="0.24887815"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93878"
                           xFract="0.3179817"
                           y3="2.87088"
                           yFract="0.32004495"
                           z3="5.67076"
                           zFract="0.24832842"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23813"
                           xFract="0.14555117"
                           y3="1.2749"
                           yFract="0.14212552"
                           z3="7.56646"
                           zFract="0.34816812"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49413"
                           xFract="0.14164476"
                           y3="3.5316"
                           yFract="0.39370184"
                           z3="7.7423"
                           zFract="0.34906576"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82599"
                           xFract="0.39718147"
                           y3="1.24832"
                           yFract="0.13916239"
                           z3="7.63051"
                           zFract="0.34376514"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10428"
                           xFract="0.3942269"
                           y3="3.52668"
                           yFract="0.39315336"
                           z3="7.89112"
                           zFract="0.34855916"/>
                     <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="3.63082"
                           xFract="0.06869576"
                           y3="5.0832"
                           yFract="0.5666738"
                           z3="5.69066"
                           zFract="0.24934601"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24445"
                           xFract="0.56904372"
                           y3="0.62259"
                           yFract="0.06940617"
                           z3="5.65971"
                           zFract="0.24779478"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93338"
                           xFract="0.06833158"
                           y3="7.35716"
                           yFract="0.82017427"
                           z3="5.8458"
                           zFract="0.24910448"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51873"
                           xFract="0.56791056"
                           y3="2.86117"
                           yFract="0.31896248"
                           z3="5.84049"
                           zFract="0.24890286"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22255"
                           xFract="0.31902644"
                           y3="5.08676"
                           yFract="0.56707067"
                           z3="5.85304"
                           zFract="0.24951775"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84189"
                           xFract="0.82139127"
                           y3="0.59977"
                           yFract="0.0668622"
                           z3="5.85852"
                           zFract="0.24971176"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51497"
                           xFract="0.31891765"
                           y3="7.33847"
                           yFract="0.81809071"
                           z3="6.01435"
                           zFract="0.24963355"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.0836"
                           xFract="0.81708697"
                           y3="2.83876"
                           yFract="0.31646422"
                           z3="6.01995"
                           zFract="0.25000079"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.86637"
                           xFract="0.14869865"
                           y3="5.79327"
                           yFract="0.64583222"
                           z3="7.81997"
                           zFract="0.34499101"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44242"
                           xFract="0.64703935"
                           y3="1.30339"
                           yFract="0.14530157"
                           z3="7.83157"
                           zFract="0.34560332"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.13459"
                           xFract="0.14792373"
                           y3="8.01485"
                           yFract="0.89349337"
                           z3="8.04249"
                           zFract="0.34811299"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68541"
                           xFract="0.64174872"
                           y3="3.56237"
                           yFract="0.39713207"
                           z3="8.04815"
                           zFract="0.34845557"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39071"
                           xFract="0.39328532"
                           y3="5.78296"
                           yFract="0.64468286"
                           z3="8.04101"
                           zFract="0.34814616"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99883"
                           xFract="0.89466053"
                           y3="1.29426"
                           yFract="0.14428376"
                           z3="8.11702"
                           zFract="0.35170087"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71757"
                           xFract="0.39918392"
                           y3="7.98644"
                           yFract="0.89032623"
                           z3="8.17625"
                           zFract="0.34701395"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a67" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05542"
                           xFract="0.06737082"
                           y3="0.62399"
                           yFract="0.06956224"
                           z3="5.38993"
                           zFract="0.25004543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36315"
                           xFract="0.07071054"
                           y3="2.84025"
                           yFract="0.31663032"
                           z3="5.5360"
                           zFract="0.2494577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6317"
                           xFract="0.31748691"
                           y3="0.60452"
                           yFract="0.06739173"
                           z3="5.53012"
                           zFract="0.24925396"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94124"
                           xFract="0.31837609"
                           y3="2.86806"
                           yFract="0.31973058"
                           z3="5.66686"
                           zFract="0.24814214"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25381"
                           xFract="0.14717127"
                           y3="1.27302"
                           yFract="0.14191594"
                           z3="7.57859"
                           zFract="0.34869793"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49121"
                           xFract="0.14081441"
                           y3="3.54147"
                           yFract="0.39480215"
                           z3="7.73282"
                           zFract="0.34861072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83387"
                           xFract="0.39772828"
                           y3="1.25219"
                           yFract="0.13959381"
                           z3="7.62539"
                           zFract="0.34349453"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10657"
                           xFract="0.39454989"
                           y3="3.52485"
                           yFract="0.39294935"
                           z3="7.88962"
                           zFract="0.34848488"/>
                     <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="3.63643"
                           xFract="0.06923305"
                           y3="5.08329"
                           yFract="0.56668383"
                           z3="5.68544"
                           zFract="0.24908355"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25624"
                           xFract="0.57023504"
                           y3="0.62166"
                           yFract="0.06930249"
                           z3="5.6606"
                           zFract="0.24780428"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93116"
                           xFract="0.06829969"
                           y3="7.35387"
                           yFract="0.8198075"
                           z3="5.84993"
                           zFract="0.24931111"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52098"
                           xFract="0.56828965"
                           y3="2.85826"
                           yFract="0.31863807"
                           z3="5.86033"
                           zFract="0.24983667"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22476"
                           xFract="0.31889522"
                           y3="5.09297"
                           yFract="0.56776296"
                           z3="5.85348"
                           zFract="0.24952174"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84149"
                           xFract="0.82130429"
                           y3="0.60064"
                           yFract="0.06695919"
                           z3="5.86837"
                           zFract="0.25017588"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51938"
                           xFract="0.31932506"
                           y3="7.33881"
                           yFract="0.81812861"
                           z3="6.02007"
                           zFract="0.24988995"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08501"
                           xFract="0.81695561"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="6.02717"
                           zFract="0.25032909"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85841"
                           xFract="0.14793975"
                           y3="5.79308"
                           yFract="0.64581104"
                           z3="7.82987"
                           zFract="0.34548108"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44005"
                           xFract="0.6468308"
                           y3="1.30302"
                           yFract="0.14526033"
                           z3="7.84567"
                           zFract="0.34627559"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.14031"
                           xFract="0.14839002"
                           y3="8.01641"
                           yFract="0.89366728"
                           z3="8.04635"
                           zFract="0.34827588"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67657"
                           xFract="0.64154948"
                           y3="3.55057"
                           yFract="0.39581661"
                           z3="8.08762"
                           zFract="0.35036178"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39168"
                           xFract="0.39383555"
                           y3="5.77474"
                           yFract="0.6437665"
                           z3="8.04292"
                           zFract="0.34824715"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99545"
                           xFract="0.89433991"
                           y3="1.29415"
                           yFract="0.1442715"
                           z3="8.12732"
                           zFract="0.35219645"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71726"
                           xFract="0.39926779"
                           y3="7.98439"
                           yFract="0.8900977"
                           z3="8.19034"
                           zFract="0.34768261"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26568"
                           xFract="0.89389811"
                           y3="3.51323"
                           yFract="0.39165396"
                           z3="8.15997"
                           zFract="0.34636451"/>
                     <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"
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05599"
                           xFract="0.06723323"
                           y3="0.62746"
                           yFract="0.06994908"
                           z3="5.40218"
                           zFract="0.25061557"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36041"
                           xFract="0.07030797"
                           y3="2.84273"
                           yFract="0.31690679"
                           z3="5.53563"
                           zFract="0.24944402"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62732"
                           xFract="0.31701021"
                           y3="0.60548"
                           yFract="0.06749875"
                           z3="5.5364"
                           zFract="0.2495611"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94231"
                           xFract="0.31870331"
                           y3="2.86403"
                           yFract="0.31928131"
                           z3="5.66337"
                           zFract="0.24798124"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.27678"
                           xFract="0.14956602"
                           y3="1.26988"
                           yFract="0.14156589"
                           z3="7.57885"
                           zFract="0.34864916"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49399"
                           xFract="0.14044009"
                           y3="3.55305"
                           yFract="0.39609308"
                           z3="7.71657"
                           zFract="0.34781718"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8436"
                           xFract="0.39814794"
                           y3="1.26157"
                           yFract="0.14063949"
                           z3="7.63129"
                           zFract="0.34372897"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10299"
                           xFract="0.39420994"
                           y3="3.52474"
                           yFract="0.39293709"
                           z3="7.88997"
                           zFract="0.3485119"/>
                     <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="3.64557"
                           xFract="0.07016488"
                           y3="5.08242"
                           yFract="0.56658685"
                           z3="5.67438"
                           zFract="0.24853716"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26516"
                           xFract="0.5713333"
                           y3="0.61741"
                           yFract="0.0688287"
                           z3="5.65728"
                           zFract="0.2476291"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92874"
                           xFract="0.06792582"
                           y3="7.35639"
                           yFract="0.82008843"
                           z3="5.85633"
                           zFract="0.24961564"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52326"
                           xFract="0.56849395"
                           y3="2.85855"
                           yFract="0.3186704"
                           z3="5.87982"
                           zFract="0.25074855"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22756"
                           xFract="0.31898929"
                           y3="5.09615"
                           yFract="0.56811746"
                           z3="5.85452"
                           zFract="0.24955739"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84568"
                           xFract="0.82181316"
                           y3="0.59877"
                           yFract="0.06675072"
                           z3="5.88244"
                           zFract="0.25083031"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52764"
                           xFract="0.32001189"
                           y3="7.34082"
                           yFract="0.81835269"
                           z3="6.02599"
                           zFract="0.25014189"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08853"
                           xFract="0.8169699"
                           y3="2.84945"
                           yFract="0.31765594"
                           z3="6.04047"
                           zFract="0.25093622"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84439"
                           xFract="0.14654453"
                           y3="5.7938"
                           yFract="0.6458913"
                           z3="7.85231"
                           zFract="0.34657837"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43419"
                           xFract="0.64635375"
                           y3="1.30141"
                           yFract="0.14508085"
                           z3="7.86544"
                           zFract="0.34722733"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.15011"
                           xFract="0.14924571"
                           y3="8.01806"
                           yFract="0.89385122"
                           z3="8.04876"
                           zFract="0.34835848"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.66867"
                           xFract="0.64119454"
                           y3="3.54321"
                           yFract="0.39499612"
                           z3="8.12985"
                           zFract="0.352388"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39177"
                           xFract="0.39441566"
                           y3="5.76445"
                           yFract="0.64261937"
                           z3="8.0396"
                           zFract="0.34810754"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99346"
                           xFract="0.8943308"
                           y3="1.29085"
                           yFract="0.14390362"
                           z3="8.13615"
                           zFract="0.35262403"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71344"
                           xFract="0.39918008"
                           y3="7.97932"
                           yFract="0.8895325"
                           z3="8.20868"
                           zFract="0.34856682"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26574"
                           xFract="0.89390169"
                           y3="3.51327"
                           yFract="0.39165842"
                           z3="8.16552"
                           zFract="0.34662595"/>
                     <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"
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                  <formula concise="Cu64I7">
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                     <scalar units="unit:dalton">4955.275289999998</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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                           y3="0.59998"
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                           z3="5.53993"
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                           xFract="0.31916909"
                           y3="2.85841"
                           yFract="0.3186548"
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a40 a57" order="S"/>
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                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03841"
                           xFract="0.06554719"
                           y3="0.62722"
                           yFract="0.06992232"
                           z3="5.40944"
                           zFract="0.25100901"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35838"
                           xFract="0.06925934"
                           y3="2.85808"
                           yFract="0.31861801"
                           z3="5.53442"
                           zFract="0.24936719"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66222"
                           xFract="0.32129896"
                           y3="0.5890"
                           yFract="0.06566157"
                           z3="5.54699"
                           zFract="0.24998723"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94709"
                           xFract="0.32010218"
                           y3="2.84716"
                           yFract="0.31740065"
                           z3="5.65424"
                           zFract="0.24756514"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.32621"
                           xFract="0.15416978"
                           y3="1.27302"
                           yFract="0.14191594"
                           z3="7.56799"
                           zFract="0.34798924"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50939"
                           xFract="0.14055321"
                           y3="3.57782"
                           yFract="0.39885443"
                           z3="7.65611"
                           zFract="0.34488071"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88473"
                           xFract="0.40224925"
                           y3="1.25931"
                           yFract="0.14038755"
                           z3="7.62358"
                           zFract="0.34325054"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07847"
                           xFract="0.39047643"
                           y3="3.54929"
                           yFract="0.39567392"
                           z3="7.89358"
                           zFract="0.34871186"/>
                     <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="3.68456"
                           xFract="0.07378112"
                           y3="5.08517"
                           yFract="0.56689342"
                           z3="5.64471"
                           zFract="0.24702113"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26318"
                           xFract="0.57113302"
                           y3="0.61757"
                           yFract="0.06884654"
                           z3="5.66082"
                           zFract="0.24780145"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94414"
                           xFract="0.0690163"
                           y3="7.36356"
                           yFract="0.82088774"
                           z3="5.8856"
                           zFract="0.2509393"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53435"
                           xFract="0.56981862"
                           y3="2.8540"
                           yFract="0.31816317"
                           z3="5.91558"
                           zFract="0.25241022"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21121"
                           xFract="0.31696458"
                           y3="5.10415"
                           yFract="0.5690093"
                           z3="5.8870"
                           zFract="0.25112262"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.86831"
                           xFract="0.82375967"
                           y3="0.60311"
                           yFract="0.06723454"
                           z3="5.93203"
                           zFract="0.25309591"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.56063"
                           xFract="0.32300039"
                           y3="7.34443"
                           yFract="0.81875513"
                           z3="6.0391"
                           zFract="0.2506588"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08524"
                           xFract="0.81676016"
                           y3="2.8475"
                           yFract="0.31743855"
                           z3="6.08924"
                           zFract="0.25324845"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85933"
                           xFract="0.14832299"
                           y3="5.78778"
                           yFract="0.64522019"
                           z3="7.88238"
                           zFract="0.3479631"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42398"
                           xFract="0.64593656"
                           y3="1.29115"
                           yFract="0.14393706"
                           z3="7.90465"
                           zFract="0.34912266"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1725"
                           xFract="0.15160938"
                           y3="8.01447"
                           yFract="0.89345101"
                           z3="8.05383"
                           zFract="0.34853891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.66186"
                           xFract="0.64057123"
                           y3="3.54258"
                           yFract="0.39492589"
                           z3="8.23452"
                           zFract="0.35734385"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37329"
                           xFract="0.3943541"
                           y3="5.73339"
                           yFract="0.63915681"
                           z3="8.01093"
                           zFract="0.34686096"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00042"
                           xFract="0.89578491"
                           y3="1.27678"
                           yFract="0.1423351"
                           z3="8.15867"
                           zFract="0.35368925"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71461"
                           xFract="0.40000675"
                           y3="7.96647"
                           yFract="0.88809998"
                           z3="8.25109"
                           zFract="0.35058452"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26415"
                           xFract="0.89431164"
                           y3="3.50312"
                           yFract="0.3905269"
                           z3="8.16583"
                           zFract="0.3466621"/>
                     <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"
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           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"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           y3="0.62735"
                           yFract="0.06993681"
                           z3="5.40556"
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                           y3="2.84987"
                           yFract="0.31770276"
                           z3="5.53507"
                           zFract="0.24940841"/>
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                           y3="0.59781"
                           yFract="0.0666437"
                           z3="5.54133"
                           zFract="0.24975952"/>
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                           xFract="0.31935327"
                           y3="2.85619"
                           yFract="0.31840731"
                           z3="5.65913"
                           zFract="0.24778801"/>
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                           x3="2.29976"
                           xFract="0.1517063"
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                           yFract="0.14172865"
                           z3="7.5738"
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                           xFract="0.14049249"
                           y3="3.56457"
                           yFract="0.39737733"
                           z3="7.68846"
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                           xFract="0.40005448"
                           y3="1.26052"
                           yFract="0.14052244"
                           z3="7.6277"
                           zFract="0.34350629"/>
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                           id="a16"
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                           xFract="0.39247435"
                           y3="3.53615"
                           yFract="0.39420907"
                           z3="7.89165"
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                     <bond atomRefs2="a31 a58" order="S"/>
                     <bond atomRefs2="a31 a54" order="S"/>
                     <bond atomRefs2="a32 a59" order="S"/>
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                     <bond atomRefs2="a32 a53" order="S"/>
                     <bond atomRefs2="a32 a51" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <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>
                     <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="1.0506"
                           xFract="0.06672831"
                           y3="0.62717"
                           yFract="0.06991675"
                           z3="5.40174"
                           zFract="0.25061087"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36097"
                           xFract="0.07009777"
                           y3="2.84749"
                           yFract="0.31743744"
                           z3="5.53234"
                           zFract="0.24927934"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64921"
                           xFract="0.3197326"
                           y3="0.59456"
                           yFract="0.06628139"
                           z3="5.53887"
                           zFract="0.24963263"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94681"
                           xFract="0.31966418"
                           y3="2.85456"
                           yFract="0.3182256"
                           z3="5.65758"
                           zFract="0.24771107"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29854"
                           xFract="0.15142178"
                           y3="1.27434"
                           yFract="0.14206309"
                           z3="7.57063"
                           zFract="0.34819135"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50454"
                           xFract="0.14092291"
                           y3="3.56272"
                           yFract="0.39717109"
                           z3="7.68509"
                           zFract="0.34628632"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86594"
                           xFract="0.40039461"
                           y3="1.2600"
                           yFract="0.14046447"
                           z3="7.63093"
                           zFract="0.34365016"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08969"
                           xFract="0.39218685"
                           y3="3.53802"
                           yFract="0.39441754"
                           z3="7.89552"
                           zFract="0.34878978"/>
                     <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="3.66789"
                           xFract="0.0721053"
                           y3="5.08633"
                           yFract="0.56702273"
                           z3="5.65959"
                           zFract="0.24776888"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.26624"
                           xFract="0.57114782"
                           y3="0.62263"
                           yFract="0.06941063"
                           z3="5.65568"
                           zFract="0.24754182"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94194"
                           xFract="0.06902465"
                           y3="7.35958"
                           yFract="0.82044405"
                           z3="5.87214"
                           zFract="0.25031766"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5283"
                           xFract="0.56922936"
                           y3="2.85408"
                           yFract="0.31817209"
                           z3="5.89629"
                           zFract="0.25151803"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21759"
                           xFract="0.3178745"
                           y3="5.09887"
                           yFract="0.56842069"
                           z3="5.86974"
                           zFract="0.25029923"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.85443"
                           xFract="0.8225579"
                           y3="0.60059"
                           yFract="0.06695362"
                           z3="5.90938"
                           zFract="0.25207223"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.54711"
                           xFract="0.32180455"
                           y3="7.34243"
                           yFract="0.81853217"
                           z3="6.0313"
                           zFract="0.25033338"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08426"
                           xFract="0.81681925"
                           y3="2.84473"
                           yFract="0.31712975"
                           z3="6.0650"
                           zFract="0.252113"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8544"
                           xFract="0.14769151"
                           y3="5.79057"
                           yFract="0.64553122"
                           z3="7.87182"
                           zFract="0.34747477"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43392"
                           xFract="0.64644705"
                           y3="1.29926"
                           yFract="0.14484116"
                           z3="7.88427"
                           zFract="0.34811953"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.1621"
                           xFract="0.15051245"
                           y3="8.01612"
                           yFract="0.89363495"
                           z3="8.05328"
                           zFract="0.34854024"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.6663"
                           xFract="0.64090991"
                           y3="3.54421"
                           yFract="0.3951076"
                           z3="8.18213"
                           zFract="0.35485814"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38341"
                           xFract="0.39445384"
                           y3="5.74921"
                           yFract="0.64092042"
                           z3="8.02228"
                           zFract="0.34734048"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00105"
                           xFract="0.89551651"
                           y3="1.28271"
                           yFract="0.14299617"
                           z3="8.15241"
                           zFract="0.35338238"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.71252"
                           xFract="0.3993738"
                           y3="7.97423"
                           yFract="0.88896507"
                           z3="8.22409"
                           zFract="0.34930455"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26569"
                           xFract="0.89426114"
                           y3="3.50671"
                           yFract="0.39092711"
                           z3="8.16643"
                           zFract="0.34667995"/>
                     <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="8.81322"
                           xFract="0.57046912"
                           y3="5.06845"
                           yFract="0.56502948"
                           z3="6.00345"
                           zFract="0.24916469"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12788"
                           xFract="0.57129457"
                           y3="7.34205"
                           yFract="0.81848981"
                           z3="6.12824"
                           zFract="0.24745785"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.42498"
                           xFract="0.82201075"
                           y3="5.08507"
                           yFract="0.56688227"
                           z3="6.13066"
                           zFract="0.24759856"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.73699"
                           xFract="0.82387392"
                           y3="7.33537"
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62676"
                           yFract="0.06987104"
                           z3="5.39314"
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                           yFract="0.31683879"
                           z3="5.52618"
                           zFract="0.24898808"/>
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                           y3="0.58722"
                           yFract="0.06546313"
                           z3="5.53333"
                           zFract="0.24934686"/>
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                           x3="4.95194"
                           xFract="0.32036331"
                           y3="2.8509"
                           yFract="0.31781758"
                           z3="5.65411"
                           zFract="0.24753877"/>
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                           x3="2.2958"
                           xFract="0.15078152"
                           y3="1.2811"
                           yFract="0.14281669"
                           z3="7.5635"
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                           y3="3.55855"
                           yFract="0.39670622"
                           z3="7.67748"
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                           x3="4.87319"
                           xFract="0.4011604"
                           y3="1.25883"
                           yFract="0.14033404"
                           z3="7.63818"
                           zFract="0.34397303"/>
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                           id="a16"
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                           xFract="0.3915374"
                           y3="3.54223"
                           yFract="0.39488687"
                           z3="7.90423"
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                     <atom elementType="Cu"
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                           x3="5.1870"
                           xFract="0.16843382"
                           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"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                     <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 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <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>
                  </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="1.06944"
                           xFract="0.06861777"
                           y3="0.62594"
                           yFract="0.06977963"
                           z3="5.37595"
                           zFract="0.24934257"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37114"
                           xFract="0.0719749"
                           y3="2.83139"
                           yFract="0.31564261"
                           z3="5.51386"
                           zFract="0.24840555"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6875"
                           xFract="0.32465668"
                           y3="0.57254"
                           yFract="0.06382661"
                           z3="5.52226"
                           zFract="0.24877577"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96221"
                           xFract="0.32176255"
                           y3="2.84358"
                           yFract="0.31700155"
                           z3="5.64715"
                           zFract="0.2471932"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2903"
                           xFract="0.14949853"
                           y3="1.29463"
                           yFract="0.14432501"
                           z3="7.54924"
                           zFract="0.34717271"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52743"
                           xFract="0.14383081"
                           y3="3.5502"
                           yFract="0.39577536"
                           z3="7.66226"
                           zFract="0.34516475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88769"
                           xFract="0.40269198"
                           y3="1.25649"
                           yFract="0.14007318"
                           z3="7.6527"
                           zFract="0.34461971"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07679"
                           xFract="0.39023907"
                           y3="3.55064"
                           yFract="0.39582441"
                           z3="7.92165"
                           zFract="0.35003794"/>
                     <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="3.69619"
                           xFract="0.07385412"
                           y3="5.1041"
                           yFract="0.56900373"
                           z3="5.65291"
                           zFract="0.24734258"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27976"
                           xFract="0.57052391"
                           y3="0.6574"
                           yFract="0.07328678"
                           z3="5.63373"
                           zFract="0.24640981"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.98278"
                           xFract="0.07302574"
                           y3="7.35862"
                           yFract="0.82033703"
                           z3="5.8870"
                           zFract="0.25090206"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.5275"
                           xFract="0.57003719"
                           y3="2.83814"
                           yFract="0.3163951"
                           z3="5.89525"
                           zFract="0.25149792"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20156"
                           xFract="0.31669869"
                           y3="5.09214"
                           yFract="0.56767043"
                           z3="5.87056"
                           zFract="0.25039539"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84248"
                           xFract="0.82147773"
                           y3="0.59924"
                           yFract="0.06680312"
                           z3="5.93567"
                           zFract="0.25334853"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.57499"
                           xFract="0.32452676"
                           y3="7.34194"
                           yFract="0.81847754"
                           z3="6.02593"
                           zFract="0.25000056"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.06574"
                           xFract="0.81646117"
                           y3="2.81894"
                           yFract="0.31425469"
                           z3="6.07757"
                           zFract="0.25280218"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.87509"
                           xFract="0.14985143"
                           y3="5.78769"
                           yFract="0.64521016"
                           z3="7.90918"
                           zFract="0.34918139"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.46421"
                           xFract="0.64838934"
                           y3="1.31701"
                           yFract="0.14681993"
                           z3="7.88831"
                           zFract="0.34819297"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.17272"
                           xFract="0.15164065"
                           y3="8.01429"
                           yFract="0.89343094"
                           z3="8.06789"
                           zFract="0.3492015"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.6717"
                           xFract="0.640946"
                           y3="3.55296"
                           yFract="0.39608305"
                           z3="8.20658"
                           zFract="0.35598076"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38498"
                           xFract="0.39490714"
                           y3="5.74378"
                           yFract="0.64031509"
                           z3="7.99531"
                           zFract="0.3460734"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03049"
                           xFract="0.89896094"
                           y3="1.27193"
                           yFract="0.14179442"
                           z3="8.19159"
                           zFract="0.35516275"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.70266"
                           xFract="0.3980875"
                           y3="7.98023"
                           yFract="0.88963395"
                           z3="8.19497"
                           zFract="0.34794999"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27037"
                           xFract="0.89540323"
                           y3="3.49429"
                           yFract="0.38954253"
                           z3="8.17163"
                           zFract="0.34693237"/>
                     <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="8.81562"
                           xFract="0.57052674"
                           y3="5.07159"
                           yFract="0.56537952"
                           z3="6.00898"
                           zFract="0.24941325"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11311"
                           xFract="0.57095802"
                           y3="7.3224"
                           yFract="0.81629923"
                           z3="6.10757"
                           zFract="0.24655871"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41021"
                           xFract="0.81943796"
                           y3="5.10569"
                           yFract="0.56918098"
                           z3="6.15752"
                           zFract="0.24887318"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.76012"
                           xFract="0.82648405"
                           y3="7.32863"
                           yFract="0.81699375"
                           z3="6.2614"
                           zFract="0.24616335"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98927"
                           xFract="0.64784409"
                           y3="5.72227"
                           yFract="0.63791716"
                           z3="8.15017"
                           zFract="0.3458962"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.36531"
                           xFract="0.65374097"
                           y3="8.01139"
                           yFract="0.89310765"
                           z3="8.22468"
                           zFract="0.34161565"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54891"
                           xFract="0.89394774"
                           y3="5.74609"
                           yFract="0.6405726"
                           z3="8.26563"
                           zFract="0.34391444"/>
                     <atom elementType="Cu"
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.36">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           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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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62637"
                           yFract="0.06982756"
                           z3="5.38489"
                           zFract="0.24978221"/>
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                           xFract="0.07132381"
                           y3="2.83697"
                           yFract="0.31626467"
                           z3="5.52027"
                           zFract="0.24870865"/>
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                           x3="3.67422"
                           xFract="0.32294872"
                           y3="0.58018"
                           yFract="0.06467831"
                           z3="5.52802"
                           zFract="0.24907291"/>
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                           x3="4.95686"
                           xFract="0.32103382"
                           y3="2.84739"
                           yFract="0.31742629"
                           z3="5.65077"
                           zFract="0.24737296"/>
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                           x3="2.29316"
                           xFract="0.15016593"
                           y3="1.28759"
                           yFract="0.1435402"
                           z3="7.55666"
                           zFract="0.34752607"/>
                     <atom elementType="Cu"
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                           x3="3.51949"
                           xFract="0.14282229"
                           y3="3.55454"
                           yFract="0.39625919"
                           z3="7.67018"
                           zFract="0.34555384"/>
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                           x3="4.88015"
                           xFract="0.40189538"
                           y3="1.25771"
                           yFract="0.14020918"
                           z3="7.64515"
                           zFract="0.34428345"/>
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                           x3="6.08127"
                           xFract="0.3909148"
                           y3="3.54627"
                           yFract="0.39533725"
                           z3="7.91259"
                           zFract="0.34960514"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="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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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</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="1.06706"
                           xFract="0.06842492"
                           y3="0.62527"
                           yFract="0.06970494"
                           z3="5.38264"
                           zFract="0.24966599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36914"
                           xFract="0.0714917"
                           y3="2.83661"
                           yFract="0.31622454"
                           z3="5.51766"
                           zFract="0.24858178"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67705"
                           xFract="0.32312288"
                           y3="0.58197"
                           yFract="0.06487786"
                           z3="5.52677"
                           zFract="0.24900282"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95734"
                           xFract="0.32105356"
                           y3="2.84787"
                           yFract="0.3174798"
                           z3="5.65241"
                           zFract="0.2474481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29184"
                           xFract="0.14987896"
                           y3="1.29046"
                           yFract="0.14386014"
                           z3="7.54843"
                           zFract="0.34713704"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51985"
                           xFract="0.14299036"
                           y3="3.55214"
                           yFract="0.39599163"
                           z3="7.66728"
                           zFract="0.34542008"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88121"
                           xFract="0.40209836"
                           y3="1.2559"
                           yFract="0.1400074"
                           z3="7.64825"
                           zFract="0.34442957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08826"
                           xFract="0.39161103"
                           y3="3.5459"
                           yFract="0.395296"
                           z3="7.91545"
                           zFract="0.34972043"/>
                     <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="3.6843"
                           xFract="0.0730674"
                           y3="5.09757"
                           yFract="0.56827577"
                           z3="5.65845"
                           zFract="0.247649"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27707"
                           xFract="0.57112572"
                           y3="0.64188"
                           yFract="0.07155661"
                           z3="5.64592"
                           zFract="0.24701824"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.97248"
                           xFract="0.07197567"
                           y3="7.3596"
                           yFract="0.82044628"
                           z3="5.88311"
                           zFract="0.25074673"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52632"
                           xFract="0.56938614"
                           y3="2.84781"
                           yFract="0.31747311"
                           z3="5.8935"
                           zFract="0.25140267"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20977"
                           xFract="0.31754784"
                           y3="5.09114"
                           yFract="0.56755895"
                           z3="5.86723"
                           zFract="0.25021636"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84695"
                           xFract="0.82221246"
                           y3="0.59379"
                           yFract="0.06619555"
                           z3="5.92662"
                           zFract="0.25291803"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.56243"
                           xFract="0.32331988"
                           y3="7.34181"
                           yFract="0.81846305"
                           z3="6.02352"
                           zFract="0.24992339"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07282"
                           xFract="0.8167785"
                           y3="2.82555"
                           yFract="0.31499157"
                           z3="6.0712"
                           zFract="0.25247037"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.86757"
                           xFract="0.14897957"
                           y3="5.7903"
                           yFract="0.64550112"
                           z3="7.90291"
                           zFract="0.3489031"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45908"
                           xFract="0.64824607"
                           y3="1.31066"
                           yFract="0.14611203"
                           z3="7.89075"
                           zFract="0.34833342"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.16793"
                           xFract="0.15104657"
                           y3="8.01665"
                           yFract="0.89369404"
                           z3="8.06503"
                           zFract="0.34907654"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67245"
                           xFract="0.64111124"
                           y3="3.55129"
                           yFract="0.39589688"
                           z3="8.18894"
                           zFract="0.35514966"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38841"
                           xFract="0.39507211"
                           y3="5.74678"
                           yFract="0.64064953"
                           z3="8.0030"
                           zFract="0.34642107"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.0238"
                           xFract="0.89814155"
                           y3="1.27504"
                           yFract="0.14214112"
                           z3="8.18334"
                           zFract="0.35478788"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.69684"
                           xFract="0.39724448"
                           y3="7.98528"
                           yFract="0.89019692"
                           z3="8.18482"
                           zFract="0.34747978"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27073"
                           xFract="0.89506542"
                           y3="3.5010"
                           yFract="0.39029056"
                           z3="8.16936"
                           zFract="0.3468131"/>
                     <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="8.81629"
                           xFract="0.57064482"
                           y3="5.07063"
                           yFract="0.5652725"
                           z3="6.00795"
                           zFract="0.24936436"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12037"
                           xFract="0.57140936"
                           y3="7.32691"
                           yFract="0.816802"
                           z3="6.11416"
                           zFract="0.24684094"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41336"
                           xFract="0.82018448"
                           y3="5.09773"
                           yFract="0.5682936"
                           z3="6.15238"
                           zFract="0.24863504"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.7511"
                           xFract="0.82528228"
                           y3="7.33457"
                           yFract="0.81765594"
                           z3="6.27635"
                           zFract="0.24688434"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98702"
                           xFract="0.64770434"
                           y3="5.72087"
                           yFract="0.63776109"
                           z3="8.14892"
                           zFract="0.34584609"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.36646"
                           xFract="0.65329793"
                           y3="8.02137"
                           yFract="0.89422022"
                           z3="8.22466"
                           zFract="0.34159472"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55053"
                           xFract="0.89430592"
                           y3="5.74246"
                           yFract="0.64016793"
                           z3="8.2753"
                           zFract="0.34437176"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.91492"
                           xFract="0.90104967"
                           y3="7.99605"
                           yFract="0.89139755"
                           z3="8.6414"
                           zFract="0.35393252"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.54481"
                           xFract="0.29903868"
                           y3="2.52621"
                           yFract="0.28162123"
                           z3="9.9044"
                           zFract="0.44965525"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.16952"
                           xFract="0.06064917"
                           y3="0.94365"
                           yFract="0.10519785"
                           z3="9.85982"
                           zFract="0.45993581"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.76785"
                           xFract="0.53206468"
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                  <formula concise="Cu64I7">
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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="0.58697"
                           yFract="0.06543526"
                           z3="5.52326"
                           zFract="0.24880612"/>
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                           xFract="0.3211073"
                           y3="2.8492"
                           yFract="0.31762807"
                           z3="5.6570"
                           zFract="0.24765848"/>
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                           y3="1.29849"
                           yFract="0.14475532"
                           z3="7.52542"
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                           y3="3.54539"
                           yFract="0.39523915"
                           z3="7.65919"
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                           y3="1.25083"
                           yFract="0.1394422"
                           z3="7.65693"
                           zFract="0.34483879"/>
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                           y3="3.54489"
                           yFract="0.39518341"
                           z3="7.92347"
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                           y3="5.99601"
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                           xFract="0.66843382"
                           y3="1.51089"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.07672"
                           xFract="0.06956472"
                           y3="0.62156"
                           yFract="0.06929135"
                           z3="5.37894"
                           zFract="0.24946986"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37172"
                           xFract="0.07143401"
                           y3="2.84214"
                           yFract="0.31684102"
                           z3="5.50901"
                           zFract="0.24815725"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.68324"
                           xFract="0.3228394"
                           y3="0.59785"
                           yFract="0.06664816"
                           z3="5.51713"
                           zFract="0.24850391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9576"
                           xFract="0.32098318"
                           y3="2.84959"
                           yFract="0.31767155"
                           z3="5.66182"
                           zFract="0.24788815"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28904"
                           xFract="0.14892638"
                           y3="1.30274"
                           yFract="0.14522911"
                           z3="7.51901"
                           zFract="0.34573747"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51899"
                           xFract="0.14331317"
                           y3="3.54483"
                           yFract="0.39517672"
                           z3="7.65929"
                           zFract="0.34505804"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88237"
                           xFract="0.40256478"
                           y3="1.24952"
                           yFract="0.13929616"
                           z3="7.66031"
                           zFract="0.34500551"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12109"
                           xFract="0.39485894"
                           y3="3.54456"
                           yFract="0.39514662"
                           z3="7.91938"
                           zFract="0.34981324"/>
                     <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="3.67309"
                           xFract="0.07212373"
                           y3="5.09505"
                           yFract="0.56799484"
                           z3="5.66957"
                           zFract="0.24820986"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28279"
                           xFract="0.57259435"
                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.66853"
                           zFract="0.24809533"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9766"
                           xFract="0.07257051"
                           y3="7.35606"
                           yFract="0.82005164"
                           z3="5.88637"
                           zFract="0.25089446"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52261"
                           xFract="0.56835726"
                           y3="2.85988"
                           yFract="0.31881867"
                           z3="5.88566"
                           zFract="0.25102356"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21868"
                           xFract="0.31882949"
                           y3="5.08357"
                           yFract="0.56671505"
                           z3="5.86101"
                           zFract="0.24991002"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.85447"
                           xFract="0.82384898"
                           y3="0.57741"
                           yFract="0.06436952"
                           z3="5.92345"
                           zFract="0.25277422"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.54322"
                           xFract="0.32165953"
                           y3="7.33827"
                           yFract="0.81806841"
                           z3="6.00028"
                           zFract="0.24888897"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08158"
                           xFract="0.81805287"
                           y3="2.81785"
                           yFract="0.31413318"
                           z3="6.05947"
                           zFract="0.25190489"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.86871"
                           xFract="0.14883599"
                           y3="5.79487"
                           yFract="0.64601059"
                           z3="7.91889"
                           zFract="0.34964563"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47484"
                           xFract="0.65009158"
                           y3="1.30486"
                           yFract="0.14546545"
                           z3="7.90686"
                           zFract="0.34905721"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.15456"
                           xFract="0.14937655"
                           y3="8.02345"
                           yFract="0.8944521"
                           z3="8.07271"
                           zFract="0.34946587"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68701"
                           xFract="0.64242982"
                           y3="3.55289"
                           yFract="0.39607524"
                           z3="8.13972"
                           zFract="0.35278427"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40184"
                           xFract="0.3959716"
                           y3="5.75396"
                           yFract="0.64144995"
                           z3="8.00198"
                           zFract="0.34632223"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02924"
                           xFract="0.89847915"
                           y3="1.27843"
                           yFract="0.14251904"
                           z3="8.19448"
                           zFract="0.35529176"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67686"
                           xFract="0.39422583"
                           y3="8.00486"
                           yFract="0.89237969"
                           z3="8.12508"
                           zFract="0.34468801"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27612"
                           xFract="0.8948762"
                           y3="3.51379"
                           yFract="0.39171639"
                           z3="8.16557"
                           zFract="0.34659748"/>
                     <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="8.82567"
                           xFract="0.57142492"
                           y3="5.07291"
                           yFract="0.56552667"
                           z3="6.01111"
                           zFract="0.24948248"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.1306"
                           xFract="0.57280862"
                           y3="7.31952"
                           yFract="0.81597817"
                           z3="6.11744"
                           zFract="0.24697842"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40909"
                           xFract="0.8201038"
                           y3="5.09175"
                           yFract="0.56762695"
                           z3="6.16577"
                           zFract="0.24928868"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.74486"
                           xFract="0.82419653"
                           y3="7.34326"
                           yFract="0.8186247"
                           z3="6.2923"
                           zFract="0.24763987"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98148"
                           xFract="0.64661517"
                           y3="5.73084"
                           yFract="0.63887254"
                           z3="8.2002"
                           zFract="0.34826326"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.34706"
                           xFract="0.65223562"
                           y3="8.00673"
                           yFract="0.89258816"
                           z3="8.23832"
                           zFract="0.34231921"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56242"
                           xFract="0.89589617"
                           y3="5.73452"
                           yFract="0.63928278"
                           z3="8.27718"
                           zFract="0.34443935"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89951"
                           xFract="0.89902975"
                           y3="8.0056"
                           yFract="0.89246219"
                           z3="8.62873"
                           zFract="0.35336365"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.55409"
                           xFract="0.29598969"
                           y3="2.59727"
                           yFract="0.28954298"
                           z3="9.8924"
                           zFract="0.448944"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.1846"
                           xFract="0.06562477"
                           y3="0.8803"
                           yFract="0.09813561"
                           z3="9.82241"
                           zFract="0.45823423"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.72337"
                           xFract="0.53268121"
                           y3="3.8518"
                           yFract="0.42939765"
                           z3="11.56749"
                           zFract="0.51668361"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.20709"
                           xFract="-0.03014398"
                           y3="6.1255"
                           yFract="0.68286913"
                           z3="10.00583"
                           zFract="0.45228643"/>
                     <atom elementType="I"
                           id="a69"
                           x3="7.85477"
                           xFract="0.71021649"
                           y3="0.88349"
                           yFract="0.09849123"
                           z3="10.46594"
                           zFract="0.46932423"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.8453"
                           xFract="0.54203552"
                           y3="7.37705"
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.40">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0691642"
                           y3="0.61986"
                           yFract="0.06910183"
                           z3="5.38572"
                           zFract="0.24980714"/>
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                           xFract="0.0700562"
                           y3="2.85924"
                           yFract="0.31874732"
                           z3="5.50551"
                           zFract="0.24797645"/>
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                           x3="3.67873"
                           xFract="0.32082413"
                           y3="0.62629"
                           yFract="0.06981864"
                           z3="5.50108"
                           zFract="0.24771268"/>
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                           x3="4.95482"
                           xFract="0.32065781"
                           y3="2.85061"
                           yFract="0.31778525"
                           z3="5.67443"
                           zFract="0.24848902"/>
                     <atom elementType="Cu"
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                           x3="2.29133"
                           xFract="0.14853079"
                           y3="1.31385"
                           yFract="0.14646765"
                           z3="7.50225"
                           zFract="0.34492208"/>
                     <atom elementType="Cu"
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                           x3="3.51416"
                           xFract="0.14292846"
                           y3="3.54335"
                           yFract="0.39501173"
                           z3="7.65954"
                           zFract="0.34508624"/>
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                           id="a15"
                           x3="4.87768"
                           xFract="0.40230189"
                           y3="1.24609"
                           yFract="0.13891379"
                           z3="7.66915"
                           zFract="0.34544157"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15575"
                           xFract="0.39825542"
                           y3="3.54373"
                           yFract="0.39505409"
                           z3="7.90869"
                           zFract="0.34921058"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06962"
                           xFract="0.06914772"
                           y3="0.61671"
                           yFract="0.06875067"
                           z3="5.3869"
                           zFract="0.24987375"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36528"
                           xFract="0.06961146"
                           y3="2.86375"
                           yFract="0.3192501"
                           z3="5.50271"
                           zFract="0.2478427"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67422"
                           xFract="0.3203432"
                           y3="0.6271"
                           yFract="0.06990894"
                           z3="5.49841"
                           zFract="0.24759845"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95762"
                           xFract="0.3208635"
                           y3="2.85178"
                           yFract="0.31791569"
                           z3="5.67681"
                           zFract="0.24859121"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29241"
                           xFract="0.14844638"
                           y3="1.31725"
                           yFract="0.14684668"
                           z3="7.49672"
                           zFract="0.34465255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51443"
                           xFract="0.14276742"
                           y3="3.54672"
                           yFract="0.39538741"
                           z3="7.66127"
                           zFract="0.3451614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87412"
                           xFract="0.40167178"
                           y3="1.25124"
                           yFract="0.13948791"
                           z3="7.6745"
                           zFract="0.34569549"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1639"
                           xFract="0.3991121"
                           y3="3.54249"
                           yFract="0.39491586"
                           z3="7.90467"
                           zFract="0.3489996"/>
                     <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="3.65897"
                           xFract="0.07099594"
                           y3="5.09078"
                           yFract="0.56751882"
                           z3="5.67263"
                           zFract="0.24840202"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.28432"
                           xFract="0.57395616"
                           y3="0.60353"
                           yFract="0.06728137"
                           z3="5.70321"
                           zFract="0.24976257"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94813"
                           xFract="0.07089855"
                           y3="7.33661"
                           yFract="0.81788336"
                           z3="5.88103"
                           zFract="0.25075732"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52642"
                           xFract="0.56913204"
                           y3="2.85256"
                           yFract="0.31800264"
                           z3="5.87391"
                           zFract="0.25047079"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22184"
                           xFract="0.31880121"
                           y3="5.08958"
                           yFract="0.56738504"
                           z3="5.86944"
                           zFract="0.25028834"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.87196"
                           xFract="0.82512038"
                           y3="0.58496"
                           yFract="0.06521119"
                           z3="5.90982"
                           zFract="0.2520685"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51117"
                           xFract="0.31874691"
                           y3="7.33493"
                           yFract="0.81769607"
                           z3="5.97465"
                           zFract="0.24777859"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10747"
                           xFract="0.82073543"
                           y3="2.81461"
                           yFract="0.31377198"
                           z3="6.03096"
                           zFract="0.25049136"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8708"
                           xFract="0.14922183"
                           y3="5.79156"
                           yFract="0.64564159"
                           z3="7.91056"
                           zFract="0.34925237"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.47228"
                           xFract="0.65091698"
                           y3="1.28554"
                           yFract="0.14331166"
                           z3="7.92387"
                           zFract="0.34989888"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.12295"
                           xFract="0.14590506"
                           y3="8.03094"
                           yFract="0.89528708"
                           z3="8.07667"
                           zFract="0.34973128"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71678"
                           xFract="0.64558796"
                           y3="3.54784"
                           yFract="0.39551227"
                           z3="8.04838"
                           zFract="0.34840016"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41119"
                           xFract="0.39590306"
                           y3="5.77147"
                           yFract="0.64340196"
                           z3="8.01336"
                           zFract="0.34680257"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.01256"
                           xFract="0.89559901"
                           y3="1.30126"
                           yFract="0.14506412"
                           z3="8.17448"
                           zFract="0.35435877"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.68384"
                           xFract="0.39474617"
                           y3="8.00764"
                           yFract="0.8926896"
                           z3="8.10675"
                           zFract="0.34379898"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27122"
                           xFract="0.89330136"
                           y3="3.53362"
                           yFract="0.39392703"
                           z3="8.15785"
                           zFract="0.34621451"/>
                     <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="8.84523"
                           xFract="0.5726071"
                           y3="5.08567"
                           yFract="0.56694916"
                           z3="6.01446"
                           zFract="0.24956268"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.13899"
                           xFract="0.57364573"
                           y3="7.31905"
                           yFract="0.81592577"
                           z3="6.13481"
                           zFract="0.24777398"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40802"
                           xFract="0.82035799"
                           y3="5.08531"
                           yFract="0.56690902"
                           z3="6.16894"
                           zFract="0.24945199"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.72682"
                           xFract="0.82266816"
                           y3="7.33938"
                           yFract="0.81819216"
                           z3="6.32076"
                           zFract="0.24904028"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97386"
                           xFract="0.64463413"
                           y3="5.75325"
                           yFract="0.6413708"
                           z3="8.24806"
                           zFract="0.3505044"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.30312"
                           xFract="0.64802705"
                           y3="8.00603"
                           yFract="0.89251012"
                           z3="8.30959"
                           zFract="0.34580752"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54976"
                           xFract="0.89519162"
                           y3="5.72517"
                           yFract="0.63824045"
                           z3="8.28847"
                           zFract="0.34502382"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87561"
                           xFract="0.89653066"
                           y3="8.0090"
                           yFract="0.89284122"
                           z3="8.58526"
                           zFract="0.35137734"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.54986"
                           xFract="0.2922928"
                           y3="2.65648"
                           yFract="0.29614369"
                           z3="9.87918"
                           zFract="0.448234"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.18824"
                           xFract="0.07096054"
                           y3="0.79055"
                           yFract="0.08813031"
                           z3="9.7605"
                           zFract="0.45545459"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.70059"
                           xFract="0.53284148"
                           y3="3.80926"
                           yFract="0.4246553"
                           z3="11.67294"
                           zFract="0.52179231"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.21252"
                           xFract="-0.0341049"
                           y3="6.20628"
                           yFract="0.69187446"
                           z3="10.02163"
                           zFract="0.45288081"/>
                     <atom elementType="I"
                           id="a69"
                           x3="7.86599"
                           xFract="0.70904039"
                           y3="0.9242"
                           yFract="0.10302957"
                           z3="10.50185"
                           zFract="0.470917"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.78871"
                           xFract="0.53689957"
                           y3="7.37103"
                           yFract="0.82172049"
                           z3="10.38717"
                           zFract="0.44919494"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.59659"
                           xFract="0.28483991"
                           y3="6.35349"
                           yFract="0.7082854"
                           z3="12.33833"
                           zFract="0.55210164"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a67 a71" order="S"/>
                     <bond atomRefs2="a67 a69" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.42">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06482"
                           xFract="0.0691091"
                           y3="0.60905"
                           yFract="0.06789673"
                           z3="5.38978"
                           zFract="0.25003619"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36037"
                           xFract="0.06852766"
                           y3="2.87472"
                           yFract="0.32047303"
                           z3="5.4959"
                           zFract="0.24751746"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66323"
                           xFract="0.31917146"
                           y3="0.62907"
                           yFract="0.07012856"
                           z3="5.4919"
                           zFract="0.24731993"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96443"
                           xFract="0.32136519"
                           y3="2.8546"
                           yFract="0.31823006"
                           z3="5.68261"
                           zFract="0.24884031"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29506"
                           xFract="0.14824441"
                           y3="1.3255"
                           yFract="0.14776639"
                           z3="7.48326"
                           zFract="0.34399649"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51509"
                           xFract="0.14237587"
                           y3="3.55492"
                           yFract="0.39630155"
                           z3="7.66548"
                           zFract="0.3453443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86545"
                           xFract="0.40013678"
                           y3="1.26379"
                           yFract="0.14088698"
                           z3="7.68754"
                           zFract="0.34631438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18374"
                           xFract="0.40119763"
                           y3="3.53947"
                           yFract="0.39457919"
                           z3="7.89488"
                           zFract="0.3484858"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           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"/>
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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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                           id="a32"
                           x3="12.81986"
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                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06164"
                           xFract="0.06914878"
                           y3="0.6028"
                           yFract="0.06719999"
                           z3="5.38123"
                           zFract="0.24965267"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36536"
                           xFract="0.06915717"
                           y3="2.87207"
                           yFract="0.32017761"
                           z3="5.49829"
                           zFract="0.24762017"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66685"
                           xFract="0.31979682"
                           y3="0.62411"
                           yFract="0.06957562"
                           z3="5.4942"
                           zFract="0.24742621"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96805"
                           xFract="0.32189392"
                           y3="2.85138"
                           yFract="0.31787109"
                           z3="5.6775"
                           zFract="0.24859431"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29534"
                           xFract="0.14749904"
                           y3="1.33941"
                           yFract="0.14931708"
                           z3="7.47338"
                           zFract="0.34350661"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50927"
                           xFract="0.14117189"
                           y3="3.56647"
                           yFract="0.39758914"
                           z3="7.65515"
                           zFract="0.34485475"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.86021"
                           xFract="0.39925154"
                           y3="1.27061"
                           yFract="0.14164727"
                           z3="7.6892"
                           zFract="0.34639638"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18525"
                           xFract="0.40119032"
                           y3="3.54223"
                           yFract="0.39488687"
                           z3="7.89269"
                           zFract="0.34837357"/>
                     <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="3.65502"
                           xFract="0.07053249"
                           y3="5.09225"
                           yFract="0.56768269"
                           z3="5.66764"
                           zFract="0.24817568"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.27826"
                           xFract="0.57384628"
                           y3="0.59496"
                           yFract="0.06632598"
                           z3="5.72873"
                           zFract="0.25099763"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91996"
                           xFract="0.06857589"
                           y3="7.3294"
                           yFract="0.81707959"
                           z3="5.86324"
                           zFract="0.25001185"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53481"
                           xFract="0.57140241"
                           y3="2.82628"
                           yFract="0.31507295"
                           z3="5.84636"
                           zFract="0.2491915"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22632"
                           xFract="0.31911043"
                           y3="5.09181"
                           yFract="0.56763364"
                           z3="5.87477"
                           zFract="0.25052299"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.86155"
                           xFract="0.82310011"
                           y3="0.60322"
                           yFract="0.06724681"
                           z3="5.89399"
                           zFract="0.25132166"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50268"
                           xFract="0.31718655"
                           y3="7.34825"
                           yFract="0.81918098"
                           z3="5.99204"
                           zFract="0.24860077"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1336"
                           xFract="0.82305304"
                           y3="2.81836"
                           yFract="0.31419003"
                           z3="5.98174"
                           zFract="0.24808899"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85995"
                           xFract="0.14893324"
                           y3="5.77787"
                           yFract="0.64411543"
                           z3="7.90895"
                           zFract="0.34923063"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.45603"
                           xFract="0.64988317"
                           y3="1.27587"
                           yFract="0.14223365"
                           z3="7.93839"
                           zFract="0.35064653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10296"
                           xFract="0.14380059"
                           y3="8.03404"
                           yFract="0.89563267"
                           z3="8.07119"
                           zFract="0.34952541"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.73672"
                           xFract="0.64729888"
                           y3="3.55174"
                           yFract="0.39594704"
                           z3="7.96086"
                           zFract="0.34420958"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41659"
                           xFract="0.39561985"
                           y3="5.78597"
                           yFract="0.64501842"
                           z3="8.01295"
                           zFract="0.34674344"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99534"
                           xFract="0.8924651"
                           y3="1.32772"
                           yFract="0.14801388"
                           z3="8.13256"
                           zFract="0.35238776"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66183"
                           xFract="0.39176451"
                           y3="8.02302"
                           yFract="0.89440416"
                           z3="8.10114"
                           zFract="0.34357229"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26446"
                           xFract="0.89208038"
                           y3="3.54384"
                           yFract="0.39506635"
                           z3="8.15048"
                           zFract="0.34586946"/>
                     <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="8.84919"
                           xFract="0.57127843"
                           y3="5.11649"
                           yFract="0.57038496"
                           z3="6.00698"
                           zFract="0.2491471"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.12603"
                           xFract="0.57146892"
                           y3="7.33569"
                           yFract="0.8177808"
                           z3="6.15041"
                           zFract="0.24851912"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39912"
                           xFract="0.81821047"
                           y3="5.10849"
                           yFract="0.56949312"
                           z3="6.17347"
                           zFract="0.24965254"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68942"
                           xFract="0.81902625"
                           y3="7.33986"
                           yFract="0.81824567"
                           z3="6.3398"
                           zFract="0.25004512"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9655"
                           xFract="0.64403704"
                           y3="5.74945"
                           yFract="0.64094718"
                           z3="8.26673"
                           zFract="0.35141515"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27966"
                           xFract="0.64557882"
                           y3="8.00928"
                           yFract="0.89287243"
                           z3="8.38923"
                           zFract="0.34962478"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53528"
                           xFract="0.89331712"
                           y3="5.73372"
                           yFract="0.6391936"
                           z3="8.33412"
                           zFract="0.3472037"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84808"
                           xFract="0.89441703"
                           y3="7.99914"
                           yFract="0.89174203"
                           z3="8.53539"
                           zFract="0.3491219"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.54123"
                           xFract="0.28847434"
                           y3="2.71022"
                           yFract="0.30213461"
                           z3="9.88547"
                           zFract="0.44846572"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.18902"
                           xFract="0.07936616"
                           y3="0.64054"
                           yFract="0.07140723"
                           z3="9.6789"
                           zFract="0.45185547"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.65445"
                           xFract="0.52753786"
                           y3="3.82445"
                           yFract="0.42634868"
                           z3="11.77796"
                           zFract="0.52685173"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.27112"
                           xFract="-0.03412341"
                           y3="6.30862"
                           yFract="0.7032833"
                           z3="10.02158"
                           zFract="0.45253845"/>
                     <atom elementType="I"
                           id="a69"
                           x3="7.8736"
                           xFract="0.7082017"
                           y3="0.95255"
                           yFract="0.10619002"
                           z3="10.52852"
                           zFract="0.47210517"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.72236"
                           xFract="0.5334579"
                           y3="7.31751"
                           yFract="0.81575409"
                           z3="10.45148"
                           zFract="0.45250797"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.58164"
                           xFract="0.28716867"
                           y3="6.28553"
                           yFract="0.70070923"
                           z3="12.66633"
                           zFract="0.56772334"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
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               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05562"
                           xFract="0.06922435"
                           y3="0.59096"
                           yFract="0.06588007"
                           z3="5.36503"
                           zFract="0.24892599"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37482"
                           xFract="0.07035039"
                           y3="2.86705"
                           yFract="0.31961798"
                           z3="5.50281"
                           zFract="0.24781438"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67372"
                           xFract="0.32098289"
                           y3="0.61471"
                           yFract="0.06852771"
                           z3="5.49854"
                           zFract="0.24762671"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97492"
                           xFract="0.32289675"
                           y3="2.84528"
                           yFract="0.31719107"
                           z3="5.66783"
                           zFract="0.24812874"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.29587"
                           xFract="0.14608536"
                           y3="1.36579"
                           yFract="0.15225791"
                           z3="7.45467"
                           zFract="0.34257886"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49824"
                           xFract="0.13889066"
                           y3="3.58835"
                           yFract="0.40002832"
                           z3="7.63556"
                           zFract="0.34392637"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85029"
                           xFract="0.39757461"
                           y3="1.28354"
                           yFract="0.1430887"
                           z3="7.69234"
                           zFract="0.34655146"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.18811"
                           xFract="0.4011758"
                           y3="3.54747"
                           yFract="0.39547102"
                           z3="7.88853"
                           zFract="0.34816043"/>
                     <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="3.64754"
                           xFract="0.06956232"
                           y3="5.0967"
                           yFract="0.56817878"
                           z3="5.6695"
                           zFract="0.24827753"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2610"
                           xFract="0.57204457"
                           y3="0.59736"
                           yFract="0.06659354"
                           z3="5.73525"
                           zFract="0.25135084"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <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="1.0524"
                           xFract="0.06855713"
                           y3="0.59737"
                           yFract="0.06659465"
                           z3="5.35523"
                           zFract="0.24846251"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37908"
                           xFract="0.07085658"
                           y3="2.86535"
                           yFract="0.31942847"
                           z3="5.48757"
                           zFract="0.24708636"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67571"
                           xFract="0.32142015"
                           y3="0.6103"
                           yFract="0.06803608"
                           z3="5.50515"
                           zFract="0.24793999"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97253"
                           xFract="0.32251079"
                           y3="2.84807"
                           yFract="0.3175021"
                           z3="5.66428"
                           zFract="0.2479636"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.28027"
                           xFract="0.14441469"
                           y3="1.36872"
                           yFract="0.15258455"
                           z3="7.46349"
                           zFract="0.34303484"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50743"
                           xFract="0.13987508"
                           y3="3.58662"
                           yFract="0.39983546"
                           z3="7.64643"
                           zFract="0.34441526"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84525"
                           xFract="0.39619726"
                           y3="1.29957"
                           yFract="0.14487572"
                           z3="7.70174"
                           zFract="0.34698243"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.16825"
                           xFract="0.39934878"
                           y3="3.5458"
                           yFract="0.39528485"
                           z3="7.8901"
                           zFract="0.34829455"/>
                     <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="3.6485"
                           xFract="0.06884159"
                           y3="5.11135"
                           yFract="0.56981196"
                           z3="5.6691"
                           zFract="0.24823143"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25254"
                           xFract="0.57104465"
                           y3="0.60064"
                           yFract="0.06695919"
                           z3="5.73981"
                           zFract="0.25158478"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92225"
                           xFract="0.06804647"
                           y3="7.34292"
                           yFract="0.81858679"
                           z3="5.84844"
                           zFract="0.24928485"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53538"
                           xFract="0.57165575"
                           y3="2.82271"
                           yFract="0.31467497"
                           z3="5.82744"
                           zFract="0.24830374"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2304"
                           xFract="0.31962477"
                           y3="5.08965"
                           yFract="0.56739285"
                           z3="5.86765"
                           zFract="0.25017912"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82694"
                           xFract="0.81993225"
                           y3="0.60002"
                           yFract="0.06689007"
                           z3="5.88405"
                           zFract="0.25095821"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50168"
                           xFract="0.31637076"
                           y3="7.3612"
                           yFract="0.82062464"
                           z3="6.01059"
                           zFract="0.24945665"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.14279"
                           xFract="0.82277801"
                           y3="2.83931"
                           yFract="0.31652553"
                           z3="5.95728"
                           zFract="0.24687421"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85884"
                           xFract="0.14943789"
                           y3="5.76685"
                           yFract="0.64288692"
                           z3="7.9014"
                           zFract="0.34889626"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43878"
                           xFract="0.64731222"
                           y3="1.29214"
                           yFract="0.14404743"
                           z3="7.95368"
                           zFract="0.35139005"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0807"
                           xFract="0.14263007"
                           y3="8.01637"
                           yFract="0.89366282"
                           z3="8.04091"
                           zFract="0.34819146"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71768"
                           xFract="0.64520127"
                           y3="3.55637"
                           yFract="0.39646319"
                           z3="7.93173"
                           zFract="0.34288332"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40839"
                           xFract="0.39537029"
                           y3="5.77619"
                           yFract="0.64392814"
                           z3="7.99897"
                           zFract="0.34612429"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99084"
                           xFract="0.89175412"
                           y3="1.33269"
                           yFract="0.14856793"
                           z3="8.07951"
                           zFract="0.34989116"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65797"
                           xFract="0.39043181"
                           y3="8.0403"
                           yFract="0.89633053"
                           z3="8.17711"
                           zFract="0.34713652"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26642"
                           xFract="0.89215489"
                           y3="3.54591"
                           yFract="0.39529712"
                           z3="8.1283"
                           zFract="0.34481457"/>
                     <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="8.82414"
                           xFract="0.56751091"
                           y3="5.14073"
                           yFract="0.57308723"
                           z3="5.97525"
                           zFract="0.24768284"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10066"
                           xFract="0.56732506"
                           y3="7.36615"
                           yFract="0.82117647"
                           z3="6.16944"
                           zFract="0.24943871"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39709"
                           xFract="0.81614506"
                           y3="5.14215"
                           yFract="0.57324553"
                           z3="6.19421"
                           zFract="0.25058007"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65649"
                           xFract="0.81534386"
                           y3="7.34885"
                           yFract="0.81924787"
                           z3="6.33251"
                           zFract="0.24978141"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95562"
                           xFract="0.6432919"
                           y3="5.74567"
                           yFract="0.64052578"
                           z3="8.25811"
                           zFract="0.35104354"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24851"
                           xFract="0.64239724"
                           y3="8.01235"
                           yFract="0.89321467"
                           z3="8.44225"
                           zFract="0.35220941"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51985"
                           xFract="0.89079771"
                           y3="5.75223"
                           yFract="0.64125709"
                           z3="8.37196"
                           zFract="0.34900145"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83773"
                           xFract="0.89277627"
                           y3="8.01067"
                           yFract="0.89302739"
                           z3="8.4987"
                           zFract="0.34740259"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.51496"
                           xFract="0.28465108"
                           y3="2.73334"
                           yFract="0.30471203"
                           z3="9.90493"
                           zFract="0.44942044"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.19223"
                           xFract="0.09083321"
                           y3="0.43963"
                           yFract="0.04900984"
                           z3="9.61829"
                           zFract="0.44932401"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.58873"
                           xFract="0.51898271"
                           y3="3.86411"
                           yFract="0.43076997"
                           z3="11.87764"
                           zFract="0.531675"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.38088"
                           xFract="-0.02836582"
                           y3="6.3960"
                           yFract="0.7130244"
                           z3="10.02424"
                           zFract="0.45220122"/>
                     <atom elementType="I"
                           id="a69"
                           x3="7.86477"
                           xFract="0.70369976"
                           y3="1.01825"
                           yFract="0.11351424"
                           z3="10.52834"
                           zFract="0.47201244"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.66624"
                           xFract="0.53355177"
                           y3="7.21813"
                           yFract="0.80467524"
                           z3="10.48703"
                           zFract="0.45451204"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.58684"
                           xFract="0.29042512"
                           y3="6.23594"
                           yFract="0.69518095"
                           z3="13.06088"
                           zFract="0.58639403"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a6 a12" 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 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.04992"
                           xFract="0.06804364"
                           y3="0.6023"
                           yFract="0.06714425"
                           z3="5.34769"
                           zFract="0.24810593"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38237"
                           xFract="0.07124735"
                           y3="2.86404"
                           yFract="0.31928243"
                           z3="5.47585"
                           zFract="0.24652646"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67724"
                           xFract="0.32175685"
                           y3="0.6069"
                           yFract="0.06765705"
                           z3="5.51024"
                           zFract="0.24818125"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.97069"
                           xFract="0.32221298"
                           y3="2.85023"
                           yFract="0.31774289"
                           z3="5.66155"
                           zFract="0.24783658"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.26826"
                           xFract="0.14312825"
                           y3="1.37098"
                           yFract="0.15283649"
                           z3="7.47029"
                           zFract="0.34338633"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51451"
                           xFract="0.14063332"
                           y3="3.58529"
                           yFract="0.39968719"
                           z3="7.65479"
                           zFract="0.34479122"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84138"
                           xFract="0.39513791"
                           y3="1.31191"
                           yFract="0.14625138"
                           z3="7.70896"
                           zFract="0.34731341"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.15295"
                           xFract="0.39794089"
                           y3="3.54452"
                           yFract="0.39514216"
                           z3="7.8913"
                           zFract="0.34839741"/>
                     <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="3.64925"
                           xFract="0.0682877"
                           y3="5.12263"
                           yFract="0.57106945"
                           z3="5.66879"
                           zFract="0.24819582"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24603"
                           xFract="0.57027487"
                           y3="0.60317"
                           yFract="0.06724123"
                           z3="5.74332"
                           zFract="0.25176483"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92596"
                           xFract="0.0683268"
                           y3="7.34433"
                           yFract="0.81874398"
                           z3="5.84666"
                           zFract="0.24918787"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.53349"
                           xFract="0.57119707"
                           y3="2.82768"
                           yFract="0.31522902"
                           z3="5.82941"
                           zFract="0.24839378"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.22448"
                           xFract="0.3190403"
                           y3="5.08987"
                           yFract="0.56741737"
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                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <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="1.0497"
                           xFract="0.06707668"
                           y3="0.61933"
                           yFract="0.06904275"
                           z3="5.34963"
                           zFract="0.24816959"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38183"
                           xFract="0.07095748"
                           y3="2.86832"
                           yFract="0.31975956"
                           z3="5.48449"
                           zFract="0.24692825"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66573"
                           xFract="0.32026441"
                           y3="0.61374"
                           yFract="0.06841957"
                           z3="5.52756"
                           zFract="0.24901967"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95915"
                           xFract="0.32064878"
                           y3="2.85831"
                           yFract="0.31864365"
                           z3="5.66412"
                           zFract="0.24797756"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25395"
                           xFract="0.14205984"
                           y3="1.36531"
                           yFract="0.1522044"
                           z3="7.47855"
                           zFract="0.34382655"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5007"
                           xFract="0.13930171"
                           y3="3.58523"
                           yFract="0.3996805"
                           z3="7.64696"
                           zFract="0.34446199"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83658"
                           xFract="0.39494103"
                           y3="1.3071"
                           yFract="0.14571516"
                           z3="7.70539"
                           zFract="0.34716697"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14289"
                           xFract="0.39682462"
                           y3="3.54711"
                           yFract="0.39543089"
                           z3="7.88896"
                           zFract="0.34831179"/>
                     <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="3.64227"
                           xFract="0.06751247"
                           y3="5.12444"
                           yFract="0.57127123"
                           z3="5.6768"
                           zFract="0.2485906"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24628"
                           xFract="0.56998473"
                           y3="0.60883"
                           yFract="0.06787221"
                           z3="5.74897"
                           zFract="0.25202105"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92842"
                           xFract="0.06857625"
                           y3="7.34412"
                           yFract="0.81872057"
                           z3="5.84367"
                           zFract="0.24904014"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52445"
                           xFract="0.56971405"
                           y3="2.83865"
                           yFract="0.31645196"
                           z3="5.84346"
                           zFract="0.249064"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21415"
                           xFract="0.31788627"
                           y3="5.09267"
                           yFract="0.56772951"
                           z3="5.85838"
                           zFract="0.24978389"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81904"
                           xFract="0.81905809"
                           y3="0.60201"
                           yFract="0.06711192"
                           z3="5.8772"
                           zFract="0.2506547"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51087"
                           xFract="0.31705197"
                           y3="7.36493"
                           yFract="0.82104046"
                           z3="6.00997"
                           zFract="0.24939467"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1238"
                           xFract="0.82040203"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.98006"
                           zFract="0.24798682"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85986"
                           xFract="0.14925884"
                           y3="5.77185"
                           yFract="0.64344432"
                           z3="7.88004"
                           zFract="0.34787785"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43187"
                           xFract="0.64596901"
                           y3="1.3043"
                           yFract="0.14540302"
                           z3="7.94327"
                           zFract="0.35089885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07926"
                           xFract="0.14377364"
                           y3="7.99327"
                           yFract="0.89108764"
                           z3="7.99873"
                           zFract="0.34624542"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70576"
                           xFract="0.64414344"
                           y3="3.55467"
                           yFract="0.39627368"
                           z3="7.95363"
                           zFract="0.34395313"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40767"
                           xFract="0.39586045"
                           y3="5.76611"
                           yFract="0.64280443"
                           z3="7.99232"
                           zFract="0.34582965"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00054"
                           xFract="0.8931349"
                           y3="1.32471"
                           yFract="0.14767832"
                           z3="8.06139"
                           zFract="0.34902215"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.64525"
                           xFract="0.3886647"
                           y3="8.04998"
                           yFract="0.89740966"
                           z3="8.21737"
                           zFract="0.3490553"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26329"
                           xFract="0.89145251"
                           y3="3.55311"
                           yFract="0.39609977"
                           z3="8.11431"
                           zFract="0.34415195"/>
                     <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="8.82619"
                           xFract="0.56830991"
                           y3="5.12991"
                           yFract="0.57188102"
                           z3="5.97647"
                           zFract="0.24775252"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08638"
                           xFract="0.56615127"
                           y3="7.36243"
                           yFract="0.82076176"
                           z3="6.1855"
                           zFract="0.25024335"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39355"
                           xFract="0.81581397"
                           y3="5.14195"
                           yFract="0.57322324"
                           z3="6.18961"
                           zFract="0.25037373"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65981"
                           xFract="0.81527107"
                           y3="7.35594"
                           yFract="0.82003826"
                           z3="6.33261"
                           zFract="0.2497647"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94765"
                           xFract="0.64258812"
                           y3="5.74447"
                           yFract="0.64039201"
                           z3="8.23499"
                           zFract="0.34997844"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23895"
                           xFract="0.64080176"
                           y3="8.02444"
                           yFract="0.89456246"
                           z3="8.43035"
                           zFract="0.35165573"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5263"
                           xFract="0.89060044"
                           y3="5.76701"
                           yFract="0.64290476"
                           z3="8.38131"
                           zFract="0.349399"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82658"
                           xFract="0.89073111"
                           y3="8.02809"
                           yFract="0.89496937"
                           z3="8.49922"
                           zFract="0.34743018"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.4679"
                           xFract="0.28106774"
                           y3="2.71595"
                           yFract="0.30277339"
                           z3="9.91078"
                           zFract="0.4498611"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.20345"
                           xFract="0.09703998"
                           y3="0.34739"
                           yFract="0.03872695"
                           z3="9.62374"
                           zFract="0.44970265"/>
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                           id="a67"
                           x3="7.5390"
                           xFract="0.5123897"
                           y3="3.89627"
                           yFract="0.43435516"
                           z3="11.93994"
                           zFract="0.53470221"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.43555"
                           xFract="-0.0239058"
                           y3="6.41085"
                           yFract="0.71467987"
                           z3="10.02931"
                           zFract="0.45225771"/>
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                           id="a69"
                           x3="7.86113"
                           xFract="0.6990248"
                           y3="1.0961"
                           yFract="0.12219294"
                           z3="10.51572"
                           zFract="0.4712979"/>
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                           id="a70"
                           x3="9.68406"
                           xFract="0.53957466"
                           y3="7.14069"
                           yFract="0.79604225"
                           z3="10.49564"
                           zFract="0.45499592"/>
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                           id="a71"
                           x3="6.60807"
                           xFract="0.29348353"
                           y3="6.21782"
                           yFract="0.69316094"
                           z3="13.26777"
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <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="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.48">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.04948"
                           xFract="0.06608306"
                           y3="0.63684"
                           yFract="0.07099476"
                           z3="5.35162"
                           zFract="0.24823481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.38128"
                           xFract="0.07065942"
                           y3="2.87273"
                           yFract="0.32025119"
                           z3="5.49337"
                           zFract="0.24734116"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6539"
                           xFract="0.31873104"
                           y3="0.62076"
                           yFract="0.06920216"
                           z3="5.54536"
                           zFract="0.24988134"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94728"
                           xFract="0.31903935"
                           y3="2.86663"
                           yFract="0.31957116"
                           z3="5.66675"
                           zFract="0.24812192"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23923"
                           xFract="0.14096068"
                           y3="1.35948"
                           yFract="0.15155447"
                           z3="7.48705"
                           zFract="0.34427953"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4865"
                           xFract="0.13793185"
                           y3="3.58518"
                           yFract="0.39967493"
                           z3="7.6389"
                           zFract="0.34412302"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83166"
                           xFract="0.39474031"
                           y3="1.30215"
                           yFract="0.14516334"
                           z3="7.70172"
                           zFract="0.3470164"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13253"
                           xFract="0.39567546"
                           y3="3.54977"
                           yFract="0.39572743"
                           z3="7.88655"
                           zFract="0.34822361"/>
                     <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="3.6351"
                           xFract="0.06671554"
                           y3="5.12631"
                           yFract="0.57147969"
                           z3="5.68504"
                           zFract="0.24899668"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24653"
                           xFract="0.56968515"
                           y3="0.61466"
                           yFract="0.06852214"
                           z3="5.75477"
                           zFract="0.25228406"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93095"
                           xFract="0.06883303"
                           y3="7.3439"
                           yFract="0.81869604"
                           z3="5.84059"
                           zFract="0.24888799"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51516"
                           xFract="0.56818964"
                           y3="2.84993"
                           yFract="0.31770945"
                           z3="5.8579"
                           zFract="0.2497528"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20354"
                           xFract="0.31670073"
                           y3="5.09555"
                           yFract="0.56805058"
                           z3="5.85385"
                           zFract="0.24959611"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82182"
                           xFract="0.81898364"
                           y3="0.60819"
                           yFract="0.06780086"
                           z3="5.87204"
                           zFract="0.25039307"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51916"
                           xFract="0.3178511"
                           y3="7.36497"
                           yFract="0.82104492"
                           z3="6.00663"
                           zFract="0.24921321"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10784"
                           xFract="0.81886926"
                           y3="2.84886"
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                           z3="5.99474"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000401"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.64331"
                           yFract="0.07171603"
                           z3="5.34943"
                           zFract="0.24811538"/>
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                           xFract="0.06882868"
                           y3="2.87527"
                           yFract="0.32053434"
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                           zFract="0.24751607"/>
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                           yFract="0.06935043"
                           z3="5.5445"
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                           y3="2.86885"
                           yFract="0.31981864"
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                           yFract="0.39862144"
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                           z3="7.7092"
                           zFract="0.3473981"/>
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                           xFract="0.39370914"
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                           zFract="0.34878509"/>
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                           zFract="0.05000415"/>
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
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                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.99343285"
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                           yFract="0.49343384"
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                           z3="5.67645"
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                           xFract="0.56918132"
                           y3="0.62053"
                           yFract="0.06917652"
                           z3="5.73815"
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                           xFract="0.06756958"
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                           z3="5.82649"
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                           xFract="0.56639723"
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                           z3="5.85747"
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                           z3="5.84865"
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                           y3="0.61228"
                           yFract="0.06825681"
                           z3="5.8693"
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                           xFract="0.31910486"
                           y3="7.35973"
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                           y3="2.84595"
                           yFract="0.31726576"
                           z3="5.99462"
                           zFract="0.24876617"/>
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                           xFract="0.14760229"
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                           xFract="0.64521142"
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                           yFract="0.14650667"
                           z3="7.92156"
                           zFract="0.3498649"/>
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                           xFract="0.14464726"
                           y3="7.99357"
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                           z3="7.97512"
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                           xFract="0.6437516"
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                           yFract="0.39478208"
                           z3="8.01916"
                           zFract="0.34709907"/>
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                           z3="7.98467"
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
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                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.50">
                  <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="1.05202"
                           xFract="0.0658388"
                           y3="0.64566"
                           yFract="0.07197801"
                           z3="5.34863"
                           zFract="0.24807177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35743"
                           xFract="0.06816128"
                           y3="2.8762"
                           yFract="0.32063802"
                           z3="5.4971"
                           zFract="0.24758005"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64847"
                           xFract="0.31810564"
                           y3="0.62257"
                           yFract="0.06940394"
                           z3="5.54419"
                           zFract="0.24983882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93776"
                           xFract="0.31795085"
                           y3="2.86966"
                           yFract="0.31990894"
                           z3="5.66515"
                           zFract="0.24806889"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21432"
                           xFract="0.1391725"
                           y3="1.34832"
                           yFract="0.15031036"
                           z3="7.53104"
                           zFract="0.34644416"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47143"
                           xFract="0.13719092"
                           y3="3.57229"
                           yFract="0.39823795"
                           z3="7.6638"
                           zFract="0.34536206"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81687"
                           xFract="0.39320791"
                           y3="1.3040"
                           yFract="0.14536958"
                           z3="7.71192"
                           zFract="0.34753691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10485"
                           xFract="0.39299313"
                           y3="3.54989"
                           yFract="0.39574081"
                           z3="7.90111"
                           zFract="0.34898977"/>
                     <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="3.62125"
                           xFract="0.06537174"
                           y3="5.1264"
                           yFract="0.57148973"
                           z3="5.67333"
                           zFract="0.24848437"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24402"
                           xFract="0.56899771"
                           y3="0.62267"
                           yFract="0.06941509"
                           z3="5.7321"
                           zFract="0.25120905"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92244"
                           xFract="0.0671097"
                           y3="7.36012"
                           yFract="0.82050425"
                           z3="5.82135"
                           zFract="0.2479783"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49753"
                           xFract="0.56574466"
                           y3="2.86327"
                           yFract="0.31919659"
                           z3="5.85731"
                           zFract="0.24975358"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20665"
                           xFract="0.31648769"
                           y3="5.1048"
                           yFract="0.56908176"
                           z3="5.84675"
                           zFract="0.24923693"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83065"
                           xFract="0.81952788"
                           y3="0.61376"
                           yFract="0.0684218"
                           z3="5.8683"
                           zFract="0.25018195"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53274"
                           xFract="0.31956085"
                           y3="7.35782"
                           yFract="0.82024784"
                           z3="5.98681"
                           zFract="0.24825146"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08815"
                           xFract="0.81718639"
                           y3="2.84489"
                           yFract="0.31714759"
                           z3="5.99458"
                           zFract="0.24878123"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84193"
                           xFract="0.14718801"
                           y3="5.77793"
                           yFract="0.64412212"
                           z3="7.86264"
                           zFract="0.34709903"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42959"
                           xFract="0.64510612"
                           y3="1.31587"
                           yFract="0.14669284"
                           z3="7.91803"
                           zFract="0.34969605"/>
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                           id="a43"
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.52">
                  <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>
                     <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="1.0589"
                           xFract="0.06721299"
                           y3="0.63289"
                           yFract="0.07055441"
                           z3="5.36028"
                           zFract="0.24862254"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33174"
                           xFract="0.06653759"
                           y3="2.86072"
                           yFract="0.31891231"
                           z3="5.51694"
                           zFract="0.24861548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64544"
                           xFract="0.31798434"
                           y3="0.61948"
                           yFract="0.06905947"
                           z3="5.54653"
                           zFract="0.24996306"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9255"
                           xFract="0.31676796"
                           y3="2.86962"
                           yFract="0.31990448"
                           z3="5.67138"
                           zFract="0.24839807"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21987"
                           xFract="0.13917422"
                           y3="1.35795"
                           yFract="0.15138391"
                           z3="7.54389"
                           zFract="0.34701794"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44642"
                           xFract="0.13453122"
                           y3="3.57665"
                           yFract="0.398724"
                           z3="7.66479"
                           zFract="0.34547362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80691"
                           xFract="0.39309087"
                           y3="1.28877"
                           yFract="0.14367174"
                           z3="7.69806"
                           zFract="0.34693759"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08227"
                           xFract="0.39068827"
                           y3="3.55209"
                           yFract="0.39598606"
                           z3="7.9140"
                           zFract="0.34965901"/>
                     <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="3.6283"
                           xFract="0.06690007"
                           y3="5.11115"
                           yFract="0.56978966"
                           z3="5.66929"
                           zFract="0.24829901"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23637"
                           xFract="0.56777844"
                           y3="0.63131"
                           yFract="0.07037827"
                           z3="5.71139"
                           zFract="0.25024022"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92051"
                           xFract="0.06606463"
                           y3="7.37558"
                           yFract="0.82222772"
                           z3="5.83116"
                           zFract="0.24842058"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49058"
                           xFract="0.56484683"
                           y3="2.86734"
                           yFract="0.31965031"
                           z3="5.85594"
                           zFract="0.24970224"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20352"
                           xFract="0.31556096"
                           y3="5.11604"
                           yFract="0.5703348"
                           z3="5.85554"
                           zFract="0.24964163"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82708"
                           xFract="0.81909782"
                           y3="0.61529"
                           yFract="0.06859237"
                           z3="5.88446"
                           zFract="0.25095163"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52801"
                           xFract="0.31941405"
                           y3="7.35223"
                           yFract="0.81962467"
                           z3="5.99054"
                           zFract="0.24845031"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07783"
                           xFract="0.8161666"
                           y3="2.84529"
                           yFract="0.31719218"
                           z3="6.00812"
                           zFract="0.24944875"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83498"
                           xFract="0.14629407"
                           y3="5.78193"
                           yFract="0.64456804"
                           z3="7.84982"
                           zFract="0.34650794"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41298"
                           xFract="0.64357437"
                           y3="1.31454"
                           yFract="0.14654457"
                           z3="7.88162"
                           zFract="0.34802949"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08871"
                           xFract="0.14393079"
                           y3="8.00689"
                           yFract="0.89260599"
                           z3="7.97908"
                           zFract="0.34526892"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68593"
                           xFract="0.64393472"
                           y3="3.52391"
                           yFract="0.39284456"
                           z3="8.08127"
                           zFract="0.3500799"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3892"
                           xFract="0.39496355"
                           y3="5.75011"
                           yFract="0.64102075"
                           z3="7.97397"
                           zFract="0.34504448"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.54">
                  <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="1.04629"
                           xFract="0.06635889"
                           y3="0.62632"
                           yFract="0.06982199"
                           z3="5.38264"
                           zFract="0.24972417"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32605"
                           xFract="0.06668726"
                           y3="2.84812"
                           yFract="0.31750767"
                           z3="5.5151"
                           zFract="0.24856619"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63764"
                           xFract="0.31786452"
                           y3="0.60806"
                           yFract="0.06778637"
                           z3="5.5463"
                           zFract="0.24999379"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91753"
                           xFract="0.31591314"
                           y3="2.87114"
                           yFract="0.32007393"
                           z3="5.68074"
                           zFract="0.24885985"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21521"
                           xFract="0.13974331"
                           y3="1.33959"
                           yFract="0.14933714"
                           z3="7.57133"
                           zFract="0.34835583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44638"
                           xFract="0.13384876"
                           y3="3.58887"
                           yFract="0.40008629"
                           z3="7.67684"
                           zFract="0.34602148"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79988"
                           xFract="0.39258791"
                           y3="1.28559"
                           yFract="0.14331724"
                           z3="7.69159"
                           zFract="0.34665813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06514"
                           xFract="0.3896427"
                           y3="3.5411"
                           yFract="0.3947609"
                           z3="7.91867"
                           zFract="0.34994699"/>
                     <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="3.63324"
                           xFract="0.06768135"
                           y3="5.10568"
                           yFract="0.56917987"
                           z3="5.67059"
                           zFract="0.24835519"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2279"
                           xFract="0.56652822"
                           y3="0.63908"
                           yFract="0.07124447"
                           z3="5.69898"
                           zFract="0.24966656"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9216"
                           xFract="0.06656371"
                           y3="7.36849"
                           yFract="0.82143733"
                           z3="5.8458"
                           zFract="0.24911955"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49385"
                           xFract="0.56481308"
                           y3="2.87364"
                           yFract="0.32035263"
                           z3="5.85956"
                           zFract="0.24985296"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19485"
                           xFract="0.31522599"
                           y3="5.10698"
                           yFract="0.56932479"
                           z3="5.85476"
                           zFract="0.249645"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82495"
                           xFract="0.81868591"
                           y3="0.6190"
                           yFract="0.06900596"
                           z3="5.89077"
                           zFract="0.2512491"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52001"
                           xFract="0.31871903"
                           y3="7.35082"
                           yFract="0.81946748"
                           z3="6.00916"
                           zFract="0.24935367"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08011"
                           xFract="0.81689344"
                           y3="2.83617"
                           yFract="0.31617549"
                           z3="6.02851"
                           zFract="0.25041878"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82329"
                           xFract="0.14478201"
                           y3="5.78881"
                           yFract="0.64533502"
                           z3="7.85228"
                           zFract="0.34664617"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37683"
                           xFract="0.64050421"
                           y3="1.3069"
                           yFract="0.14569287"
                           z3="7.84963"
                           zFract="0.34663824"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09189"
                           xFract="0.14417599"
                           y3="8.00801"
                           yFract="0.89273085"
                           z3="8.00529"
                           zFract="0.34649366"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.65698"
                           xFract="0.64122402"
                           y3="3.52233"
                           yFract="0.39266842"
                           z3="8.0871"
                           zFract="0.35044095"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3812"
                           xFract="0.39452509"
                           y3="5.74408"
                           yFract="0.64034853"
                           z3="7.9834"
                           zFract="0.34552225"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98498"
                           xFract="0.89210948"
                           y3="1.31609"
                           yFract="0.14671737"
                           z3="8.16504"
                           zFract="0.3539685"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.64665"
                           xFract="0.39225517"
                           y3="7.98776"
                           yFract="0.89047339"
                           z3="8.23485"
                           zFract="0.34997935"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.22598"
                           xFract="0.88824078"
                           y3="3.5460"
                           yFract="0.39530715"
                           z3="8.13838"
                           zFract="0.34540637"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.56">
                  <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="1.02414"
                           xFract="0.06399842"
                           y3="0.63027"
                           yFract="0.07026233"
                           z3="5.40037"
                           zFract="0.25061744"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34663"
                           xFract="0.06882155"
                           y3="2.84551"
                           yFract="0.31721671"
                           z3="5.52431"
                           zFract="0.24894541"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62181"
                           xFract="0.31645593"
                           y3="0.60587"
                           yFract="0.06754223"
                           z3="5.54705"
                           zFract="0.25007849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91682"
                           xFract="0.31623711"
                           y3="2.86407"
                           yFract="0.31928577"
                           z3="5.67733"
                           zFract="0.24871293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21678"
                           xFract="0.14076414"
                           y3="1.32394"
                           yFract="0.14759248"
                           z3="7.58617"
                           zFract="0.34907714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44941"
                           xFract="0.13489799"
                           y3="3.57525"
                           yFract="0.39856793"
                           z3="7.69147"
                           zFract="0.34672528"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78307"
                           xFract="0.3911118"
                           y3="1.28291"
                           yFract="0.14301847"
                           z3="7.69318"
                           zFract="0.34678608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05408"
                           xFract="0.38879793"
                           y3="3.53706"
                           yFract="0.39431052"
                           z3="7.91425"
                           zFract="0.34977725"/>
                     <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="3.61602"
                           xFract="0.06571137"
                           y3="5.11118"
                           yFract="0.569793"
                           z3="5.67343"
                           zFract="0.2485296"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21979"
                           xFract="0.5662185"
                           y3="0.63054"
                           yFract="0.07029243"
                           z3="5.68958"
                           zFract="0.24926102"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9297"
                           xFract="0.06812524"
                           y3="7.35447"
                           yFract="0.81987438"
                           z3="5.8443"
                           zFract="0.24904887"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49686"
                           xFract="0.56468533"
                           y3="2.88118"
                           yFract="0.32119319"
                           z3="5.84723"
                           zFract="0.24925033"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19411"
                           xFract="0.31607961"
                           y3="5.09032"
                           yFract="0.56746754"
                           z3="5.85636"
                           zFract="0.2497504"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82707"
                           xFract="0.81925623"
                           y3="0.61242"
                           yFract="0.06827242"
                           z3="5.88318"
                           zFract="0.2508961"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50246"
                           xFract="0.3172297"
                           y3="7.34709"
                           yFract="0.81905166"
                           z3="6.01135"
                           zFract="0.2495138"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08002"
                           xFract="0.81694971"
                           y3="2.8350"
                           yFract="0.31604506"
                           z3="6.02733"
                           zFract="0.25036536"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83578"
                           xFract="0.14660741"
                           y3="5.77768"
                           yFract="0.64409425"
                           z3="7.86405"
                           zFract="0.34718367"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.36035"
                           xFract="0.64018839"
                           y3="1.2839"
                           yFract="0.14312883"
                           z3="7.84907"
                           zFract="0.3466978"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09056"
                           xFract="0.14542126"
                           y3="7.98327"
                           yFract="0.88997284"
                           z3="8.02129"
                           zFract="0.34729321"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.62647"
                           xFract="0.63857632"
                           y3="3.5169"
                           yFract="0.39206309"
                           z3="8.06771"
                           zFract="0.34962383"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36296"
                           xFract="0.39357879"
                           y3="5.72937"
                           yFract="0.63870866"
                           z3="7.9991"
                           zFract="0.3463397"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97305"
                           xFract="0.89158322"
                           y3="1.3048"
                           yFract="0.14545876"
                           z3="8.17786"
                           zFract="0.35462623"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66061"
                           xFract="0.39389726"
                           y3="7.98249"
                           yFract="0.88988589"
                           z3="8.23074"
                           zFract="0.34975409"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24381"
                           xFract="0.88981715"
                           y3="3.54865"
                           yFract="0.39560257"
                           z3="8.13948"
                           zFract="0.34540236"/>
                     <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"
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.58">
                  <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="1.00706"
                           xFract="0.06181429"
                           y3="0.63987"
                           yFract="0.07133254"
                           z3="5.43025"
                           zFract="0.25205953"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36713"
                           xFract="0.07131017"
                           y3="2.83638"
                           yFract="0.3161989"
                           z3="5.54563"
                           zFract="0.24990673"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60003"
                           xFract="0.31524185"
                           y3="0.58982"
                           yFract="0.06575298"
                           z3="5.54214"
                           zFract="0.24993664"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92483"
                           xFract="0.31796431"
                           y3="2.84691"
                           yFract="0.31737278"
                           z3="5.66536"
                           zFract="0.24815409"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1883"
                           xFract="0.13951436"
                           y3="1.29687"
                           yFract="0.14457473"
                           z3="7.60013"
                           zFract="0.34986273"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4533"
                           xFract="0.13647182"
                           y3="3.55368"
                           yFract="0.39616331"
                           z3="7.70099"
                           zFract="0.34719895"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77886"
                           xFract="0.3923991"
                           y3="1.2524"
                           yFract="0.13961722"
                           z3="7.67082"
                           zFract="0.34579492"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04233"
                           xFract="0.38923365"
                           y3="3.50876"
                           yFract="0.39115564"
                           z3="7.89275"
                           zFract="0.3488447"/>
                     <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="3.61241"
                           xFract="0.06556398"
                           y3="5.10755"
                           yFract="0.56938833"
                           z3="5.69993"
                           zFract="0.24979554"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20909"
                           xFract="0.56648473"
                           y3="0.60712"
                           yFract="0.06768158"
                           z3="5.69922"
                           zFract="0.24978553"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93018"
                           xFract="0.06953715"
                           y3="7.32988"
                           yFract="0.8171331"
                           z3="5.84085"
                           zFract="0.24892588"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49051"
                           xFract="0.56584018"
                           y3="2.84933"
                           yFract="0.31764256"
                           z3="5.82098"
                           zFract="0.24808417"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18214"
                           xFract="0.31586379"
                           y3="5.07337"
                           yFract="0.56557796"
                           z3="5.85968"
                           zFract="0.24996979"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80918"
                           xFract="0.81826102"
                           y3="0.5992"
                           yFract="0.06679866"
                           z3="5.86488"
                           zFract="0.25010697"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.48799"
                           xFract="0.31632852"
                           y3="7.33813"
                           yFract="0.81805281"
                           z3="6.00539"
                           zFract="0.24928951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08435"
                           xFract="0.81638815"
                           y3="2.85265"
                           yFract="0.31801267"
                           z3="6.01729"
                           zFract="0.24985001"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82168"
                           xFract="0.14714805"
                           y3="5.7434"
                           yFract="0.64027272"
                           z3="7.89085"
                           zFract="0.34854522"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.32468"
                           xFract="0.63897827"
                           y3="1.2436"
                           yFract="0.1386362"
                           z3="7.80758"
                           zFract="0.3449118"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07975"
                           xFract="0.14668919"
                           y3="7.94162"
                           yFract="0.88532971"
                           z3="8.02778"
                           zFract="0.34769997"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.62408"
                           xFract="0.63905609"
                           y3="3.5041"
                           yFract="0.39063615"
                           z3="8.02626"
                           zFract="0.34769775"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36224"
                           xFract="0.39443212"
                           y3="5.71275"
                           yFract="0.63685587"
                           z3="8.00636"
                           zFract="0.34671184"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97555"
                           xFract="0.8931293"
                           y3="1.28131"
                           yFract="0.1428401"
                           z3="8.15711"
                           zFract="0.3536799"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.64665"
                           xFract="0.39231848"
                           y3="7.98662"
                           yFract="0.8903463"
                           z3="8.22121"
                           zFract="0.34933814"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25022"
                           xFract="0.89081716"
                           y3="3.5418"
                           yFract="0.39483893"
                           z3="8.13041"
                           zFract="0.34496766"/>
                     <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"/>
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                  <formula concise="Cu64I7">
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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="0.31647314"
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                           y3="0.59413"
                           yFract="0.06623346"
                           z3="5.54346"
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                           xFract="0.31749896"
                           y3="2.85153"
                           yFract="0.31788782"
                           z3="5.66858"
                           zFract="0.24830443"/>
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                           x3="2.19596"
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                     <bond atomRefs2="a36 a44" order="S"/>
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.60">
                  <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="1.01229"
                           xFract="0.06267191"
                           y3="0.63353"
                           yFract="0.07062576"
                           z3="5.4191"
                           zFract="0.25152931"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35566"
                           xFract="0.07030139"
                           y3="2.83458"
                           yFract="0.31599823"
                           z3="5.53923"
                           zFract="0.24964108"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.60824"
                           xFract="0.31615042"
                           y3="0.58775"
                           yFract="0.06552222"
                           z3="5.53891"
                           zFract="0.24976411"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92218"
                           xFract="0.31771814"
                           y3="2.84673"
                           yFract="0.31735271"
                           z3="5.66627"
                           zFract="0.24820495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18669"
                           xFract="0.13929598"
                           y3="1.2980"
                           yFract="0.1447007"
                           z3="7.60377"
                           zFract="0.35003712"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45381"
                           xFract="0.13699924"
                           y3="3.54507"
                           yFract="0.39520347"
                           z3="7.70516"
                           zFract="0.34740847"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77675"
                           xFract="0.39205242"
                           y3="1.25497"
                           yFract="0.13990373"
                           z3="7.67676"
                           zFract="0.34607678"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04851"
                           xFract="0.3901037"
                           y3="3.50385"
                           yFract="0.39060828"
                           z3="7.89292"
                           zFract="0.34884308"/>
                     <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="3.61632"
                           xFract="0.06630178"
                           y3="5.10107"
                           yFract="0.56866594"
                           z3="5.69623"
                           zFract="0.24962063"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20564"
                           xFract="0.56641668"
                           y3="0.60234"
                           yFract="0.06714871"
                           z3="5.68763"
                           zFract="0.249257"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92424"
                           xFract="0.06863033"
                           y3="7.33587"
                           yFract="0.81780086"
                           z3="5.8440"
                           zFract="0.24908154"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49115"
                           xFract="0.56596424"
                           y3="2.84821"
                           yFract="0.3175177"
                           z3="5.82419"
                           zFract="0.24823555"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18504"
                           xFract="0.31582203"
                           y3="5.07917"
                           yFract="0.56622454"
                           z3="5.86202"
                           zFract="0.25006206"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81297"
                           xFract="0.8185724"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.86633"
                           zFract="0.25016274"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.49347"
                           xFract="0.31688268"
                           y3="7.33769"
                           yFract="0.81800375"
                           z3="6.00372"
                           zFract="0.24919569"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08163"
                           xFract="0.81647617"
                           y3="2.84633"
                           yFract="0.31730812"
                           z3="6.01088"
                           zFract="0.24956618"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81713"
                           xFract="0.14676708"
                           y3="5.74234"
                           yFract="0.64015456"
                           z3="7.8859"
                           zFract="0.34832673"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.33923"
                           xFract="0.6399205"
                           y3="1.25196"
                           yFract="0.13956817"
                           z3="7.82179"
                           zFract="0.34552585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07501"
                           xFract="0.14578231"
                           y3="7.9497"
                           yFract="0.88623047"
                           z3="8.02415"
                           zFract="0.347529"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.63343"
                           xFract="0.64038915"
                           y3="3.49637"
                           yFract="0.38977441"
                           z3="8.03486"
                           zFract="0.34808917"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36491"
                           xFract="0.39452417"
                           y3="5.71574"
                           yFract="0.63718919"
                           z3="7.99736"
                           zFract="0.3462748"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.97941"
                           xFract="0.89361793"
                           y3="1.27923"
                           yFract="0.14260822"
                           z3="8.13916"
                           zFract="0.3528259"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6392"
                           xFract="0.39198816"
                           y3="7.9796"
                           yFract="0.88956371"
                           z3="8.22585"
                           zFract="0.34959013"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24363"
                           xFract="0.89082152"
                           y3="3.53025"
                           yFract="0.39355134"
                           z3="8.13274"
                           zFract="0.34511582"/>
                     <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"
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           z3="5.41662"
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                           yFract="0.3156192"
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                           y3="0.58267"
                           yFract="0.0649559"
                           z3="5.53529"
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                           y3="2.8429"
                           yFract="0.31692575"
                           z3="5.66442"
                           zFract="0.24812524"/>
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                           yFract="0.14415445"
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                     <bond atomRefs2="a33 a35" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
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                     <bond atomRefs2="a35 a43" 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 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.62">
                  <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="1.02272"
                           xFract="0.06441425"
                           y3="0.62031"
                           yFract="0.069152"
                           z3="5.39967"
                           zFract="0.25060517"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34233"
                           xFract="0.06937547"
                           y3="2.82805"
                           yFract="0.31527027"
                           z3="5.53783"
                           zFract="0.24962444"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6123"
                           xFract="0.3166706"
                           y3="0.58545"
                           yFract="0.06526581"
                           z3="5.53946"
                           zFract="0.24978217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91687"
                           xFract="0.31749861"
                           y3="2.84144"
                           yFract="0.31676299"
                           z3="5.66736"
                           zFract="0.2482805"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18591"
                           xFract="0.13963207"
                           y3="1.29059"
                           yFract="0.14387463"
                           z3="7.60849"
                           zFract="0.35027429"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44911"
                           xFract="0.13785546"
                           y3="3.52147"
                           yFract="0.39257255"
                           z3="7.70978"
                           zFract="0.34767928"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77537"
                           xFract="0.39246379"
                           y3="1.24516"
                           yFract="0.13881011"
                           z3="7.67795"
                           zFract="0.34615326"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05966"
                           xFract="0.39178735"
                           y3="3.49294"
                           yFract="0.38939203"
                           z3="7.88621"
                           zFract="0.34851275"/>
                     <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="3.61587"
                           xFract="0.06711902"
                           y3="5.08557"
                           yFract="0.56693801"
                           z3="5.69478"
                           zFract="0.24957945"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.20477"
                           xFract="0.56694287"
                           y3="0.59135"
                           yFract="0.06592354"
                           z3="5.68632"
                           zFract="0.2492161"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9162"
                           xFract="0.06780539"
                           y3="7.33673"
                           yFract="0.81789673"
                           z3="5.84405"
                           zFract="0.24910566"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.48962"
                           xFract="0.5661884"
                           y3="2.84151"
                           yFract="0.31677079"
                           z3="5.82688"
                           zFract="0.24837798"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18589"
                           xFract="0.31581202"
                           y3="5.08083"
                           yFract="0.56640959"
                           z3="5.86357"
                           zFract="0.25012992"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8103"
                           xFract="0.81870969"
                           y3="0.59307"
                           yFract="0.06611529"
                           z3="5.86592"
                           zFract="0.25016301"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.4939"
                           xFract="0.31707973"
                           y3="7.33489"
                           yFract="0.81769161"
                           z3="5.99936"
                           zFract="0.24899355"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.07901"
                           xFract="0.81663495"
                           y3="2.83891"
                           yFract="0.31648094"
                           z3="5.99394"
                           zFract="0.24878742"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8138"
                           xFract="0.14728316"
                           y3="5.72725"
                           yFract="0.63847233"
                           z3="7.88148"
                           zFract="0.34815314"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.35259"
                           xFract="0.64186554"
                           y3="1.24019"
                           yFract="0.13825606"
                           z3="7.83183"
                           zFract="0.34598034"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06293"
                           xFract="0.14465847"
                           y3="7.94891"
                           yFract="0.8861424"
                           z3="8.01548"
                           zFract="0.34715639"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.64685"
                           xFract="0.64188908"
                           y3="3.49272"
                           yFract="0.38936751"
                           z3="8.0355"
                           zFract="0.34808672"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36242"
                           xFract="0.39447617"
                           y3="5.71227"
                           yFract="0.63680236"
                           z3="7.98581"
                           zFract="0.3457432"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98332"
                           xFract="0.89505931"
                           y3="1.26008"
                           yFract="0.14047339"
                           z3="8.09413"
                           zFract="0.35072345"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.62223"
                           xFract="0.39103301"
                           y3="7.96726"
                           yFract="0.88818805"
                           z3="8.23105"
                           zFract="0.34990489"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24086"
                           xFract="0.89134341"
                           y3="3.51603"
                           yFract="0.3919661"
                           z3="8.13105"
                           zFract="0.34506788"/>
                     <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="8.79951"
                           xFract="0.56904722"
                           y3="5.07019"
                           yFract="0.56522345"
                           z3="6.01366"
                           zFract="0.24968274"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06027"
                           xFract="0.56564703"
                           y3="7.32606"
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           z3="1.43209"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.3149258"
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                           zFract="0.24961402"/>
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                           y3="0.58821"
                           yFract="0.0655735"
                           z3="5.54358"
                           zFract="0.24996558"/>
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                           y3="2.83999"
                           yFract="0.31660134"
                           z3="5.67026"
                           zFract="0.24843368"/>
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                           y3="1.2881"
                           yFract="0.14359705"
                           z3="7.60733"
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                           yFract="0.39124037"
                           z3="7.70904"
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                           yFract="0.13822484"
                           z3="7.67919"
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                           y3="3.49202"
                           yFract="0.38928947"
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                     <bond atomRefs2="a32 a55" order="S"/>
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a41" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.64">
                  <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="1.04142"
                           xFract="0.06715535"
                           y3="0.6035"
                           yFract="0.06727802"
                           z3="5.36695"
                           zFract="0.24903655"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.32744"
                           xFract="0.06829598"
                           y3="2.82157"
                           yFract="0.31454788"
                           z3="5.53284"
                           zFract="0.24944295"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6199"
                           xFract="0.31722311"
                           y3="0.58873"
                           yFract="0.06563147"
                           z3="5.54757"
                           zFract="0.25013714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91193"
                           xFract="0.31713049"
                           y3="2.83947"
                           yFract="0.31654337"
                           z3="5.67326"
                           zFract="0.24857622"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19433"
                           xFract="0.14105794"
                           y3="1.27957"
                           yFract="0.14264613"
                           z3="7.59754"
                           zFract="0.34975211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44546"
                           xFract="0.13850386"
                           y3="3.50344"
                           yFract="0.39056257"
                           z3="7.70855"
                           zFract="0.34766193"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78639"
                           xFract="0.39394163"
                           y3="1.23773"
                           yFract="0.13798182"
                           z3="7.68727"
                           zFract="0.3465733"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07235"
                           xFract="0.39331778"
                           y3="3.48747"
                           yFract="0.38878224"
                           z3="7.88666"
                           zFract="0.34850649"/>
                     <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="3.61324"
                           xFract="0.06751562"
                           y3="5.07385"
                           yFract="0.56563147"
                           z3="5.6866"
                           zFract="0.24922092"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21484"
                           xFract="0.56767638"
                           y3="0.59567"
                           yFract="0.06640514"
                           z3="5.69915"
                           zFract="0.24978476"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90793"
                           xFract="0.06742801"
                           y3="7.32913"
                           yFract="0.81704949"
                           z3="5.83541"
                           zFract="0.24873485"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.48721"
                           xFract="0.5660193"
                           y3="2.84036"
                           yFract="0.31664259"
                           z3="5.83839"
                           zFract="0.24892955"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18455"
                           xFract="0.31582964"
                           y3="5.07818"
                           yFract="0.56611417"
                           z3="5.85058"
                           zFract="0.24952574"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80698"
                           xFract="0.81890798"
                           y3="0.58372"
                           yFract="0.06507295"
                           z3="5.86017"
                           zFract="0.24991709"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.49685"
                           xFract="0.31767809"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="5.99624"
                           zFract="0.24884735"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08033"
                           xFract="0.81747168"
                           y3="2.82614"
                           yFract="0.31505735"
                           z3="5.98354"
                           zFract="0.24831458"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80564"
                           xFract="0.14696139"
                           y3="5.71884"
                           yFract="0.63753478"
                           z3="7.87777"
                           zFract="0.3480158"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.37144"
                           xFract="0.6442291"
                           y3="1.23044"
                           yFract="0.13716913"
                           z3="7.8571"
                           zFract="0.3471337"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05487"
                           xFract="0.1438427"
                           y3="7.94957"
                           yFract="0.88621598"
                           z3="8.00122"
                           zFract="0.34650619"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.66218"
                           xFract="0.64270735"
                           y3="3.50467"
                           yFract="0.39069969"
                           z3="8.0392"
                           zFract="0.34819698"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3605"
                           xFract="0.39428169"
                           y3="5.71243"
                           yFract="0.6368202"
                           z3="7.97848"
                           zFract="0.34540287"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.9882"
                           xFract="0.89639066"
                           y3="1.2446"
                           yFract="0.13874768"
                           z3="8.04333"
                           zFract="0.34834002"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.61295"
                           xFract="0.39102835"
                           y3="7.95119"
                           yFract="0.88639657"
                           z3="8.24152"
                           zFract="0.35045216"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23782"
                           xFract="0.89174591"
                           y3="3.50349"
                           yFract="0.39056815"
                           z3="8.12519"
                           zFract="0.3448213"/>
                     <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="8.8093"
                           xFract="0.57065383"
                           y3="5.0583"
                           yFract="0.56389796"
                           z3="6.01324"
                           zFract="0.24965454"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.05378"
                           xFract="0.56510186"
                           y3="7.32458"
                           yFract="0.81654226"
                           z3="6.15602"
                           zFract="0.24901066"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38326"
                           xFract="0.816508"
                           y3="5.11154"
                           yFract="0.56983314"
                           z3="6.18201"
                           zFract="0.25009587"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65789"
                           xFract="0.81682971"
                           y3="7.32453"
                           yFract="0.81653668"
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                  <formula concise="Cu64I7">
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                     <scalar units="unit:dalton">4955.275289999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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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="0.60133"
                           yFract="0.06703611"
                           z3="5.3618"
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                           y3="2.82047"
                           yFract="0.31442526"
                           z3="5.53151"
                           zFract="0.24938802"/>
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                           y3="0.5889"
                           yFract="0.06565042"
                           z3="5.54885"
                           zFract="0.25019216"/>
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                           x3="4.9119"
                           xFract="0.31713703"
                           y3="2.8393"
                           yFract="0.31652442"
                           z3="5.67422"
                           zFract="0.24862186"/>
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                           x3="2.19494"
                           xFract="0.14127017"
                           y3="1.27681"
                           yFract="0.14233844"
                           z3="7.59438"
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                           xFract="0.13868285"
                           y3="3.50147"
                           yFract="0.39034296"
                           z3="7.70839"
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                           xFract="0.39428748"
                           y3="1.23702"
                           yFract="0.13790266"
                           z3="7.68988"
                           zFract="0.3466884"/>
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                           x3="6.07365"
                           xFract="0.39352563"
                           y3="3.48599"
                           yFract="0.38861725"
                           z3="7.88752"
                           zFract="0.34854576"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.66">
                  <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="1.04249"
                           xFract="0.06769026"
                           y3="0.59573"
                           yFract="0.06641182"
                           z3="5.3581"
                           zFract="0.24862917"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33321"
                           xFract="0.06894091"
                           y3="2.8200"
                           yFract="0.31437286"
                           z3="5.53027"
                           zFract="0.24930775"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62953"
                           xFract="0.31836445"
                           y3="0.58494"
                           yFract="0.06520896"
                           z3="5.55135"
                           zFract="0.25029391"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91365"
                           xFract="0.31735228"
                           y3="2.83847"
                           yFract="0.31643189"
                           z3="5.6737"
                           zFract="0.24859368"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19744"
                           xFract="0.14184057"
                           y3="1.27089"
                           yFract="0.14167848"
                           z3="7.57512"
                           zFract="0.34870054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.44964"
                           xFract="0.13913948"
                           y3="3.49927"
                           yFract="0.3900977"
                           z3="7.7026"
                           zFract="0.34737629"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79754"
                           xFract="0.39530264"
                           y3="1.23263"
                           yFract="0.13741327"
                           z3="7.69606"
                           zFract="0.34696409"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07659"
                           xFract="0.3935516"
                           y3="3.49064"
                           yFract="0.38913563"
                           z3="7.89003"
                           zFract="0.34864786"/>
                     <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="3.61085"
                           xFract="0.06724683"
                           y3="5.07453"
                           yFract="0.56570727"
                           z3="5.68621"
                           zFract="0.2492083"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.21883"
                           xFract="0.5678455"
                           y3="0.59957"
                           yFract="0.06683991"
                           z3="5.70723"
                           zFract="0.2501477"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90693"
                           xFract="0.06793441"
                           y3="7.31827"
                           yFract="0.81583882"
                           z3="5.83404"
                           zFract="0.24869127"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49148"
                           xFract="0.56650925"
                           y3="2.83897"
                           yFract="0.31648763"
                           z3="5.8436"
                           zFract="0.2491652"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18391"
                           xFract="0.31607709"
                           y3="5.07261"
                           yFract="0.56549323"
                           z3="5.84954"
                           zFract="0.24948785"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80623"
                           xFract="0.81919144"
                           y3="0.57731"
                           yFract="0.06435837"
                           z3="5.8566"
                           zFract="0.24976164"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50071"
                           xFract="0.31845104"
                           y3="7.32205"
                           yFract="0.81626021"
                           z3="5.99621"
                           zFract="0.24884683"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08067"
                           xFract="0.81775722"
                           y3="2.82159"
                           yFract="0.31455011"
                           z3="5.98342"
                           zFract="0.24831554"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80493"
                           xFract="0.14716819"
                           y3="5.71388"
                           yFract="0.63698184"
                           z3="7.87281"
                           zFract="0.34779227"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.3859"
                           xFract="0.64531256"
                           y3="1.2361"
                           yFract="0.1378001"
                           z3="7.87982"
                           zFract="0.34815376"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.0547"
                           xFract="0.14426663"
                           y3="7.94164"
                           yFract="0.88533194"
                           z3="7.98909"
                           zFract="0.345948"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.66758"
                           xFract="0.64304609"
                           y3="3.50797"
                           yFract="0.39106757"
                           z3="8.03712"
                           zFract="0.34807781"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3582"
                           xFract="0.39407824"
                           y3="5.71209"
                           yFract="0.63678229"
                           z3="7.97289"
                           zFract="0.3451465"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.98928"
                           xFract="0.89651616"
                           y3="1.24422"
                           yFract="0.13870532"
                           z3="8.02804"
                           zFract="0.34761663"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.61784"
                           xFract="0.39156323"
                           y3="7.95007"
                           yFract="0.88627172"
                           z3="8.24986"
                           zFract="0.35083315"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2394"
                           xFract="0.89213465"
                           y3="3.49924"
                           yFract="0.39009436"
                           z3="8.12237"
                           zFract="0.34469088"/>
                     <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="8.8141"
                           xFract="0.57088237"
                           y3="5.06254"
                           yFract="0.56437063"
                           z3="6.00756"
                           zFract="0.2493658"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06056"
                           xFract="0.56544516"
                           y3="7.3302"
                           yFract="0.81716877"
                           z3="6.1608"
                           zFract="0.24920709"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38301"
                           xFract="0.81693752"
                           y3="5.10337"
                           yFract="0.56892235"
                           z3="6.17566"
                           zFract="0.24981084"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65604"
                           xFract="0.81664533"
                           y3="7.32463"
                           yFract="0.81654783"
                           z3="6.31809"
                           zFract="0.24914326"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93764"
                           xFract="0.64372514"
                           y3="5.70657"
                           yFract="0.63616693"
                           z3="8.19533"
                           zFract="0.34820067"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22835"
                           xFract="0.6416996"
                           y3="7.98982"
                           yFract="0.89070304"
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.67">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.59276"
                           yFract="0.06608073"
                           z3="5.35615"
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                           y3="2.81975"
                           yFract="0.31434499"
                           z3="5.52961"
                           zFract="0.24926507"/>
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                           x3="3.63371"
                           xFract="0.31888512"
                           y3="0.58284"
                           yFract="0.06497485"
                           z3="5.55268"
                           zFract="0.25034807"/>
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                           x3="4.91458"
                           xFract="0.31746661"
                           y3="2.83803"
                           yFract="0.31638284"
                           z3="5.67341"
                           zFract="0.24857806"/>
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                           x3="2.19876"
                           xFract="0.14214309"
                           y3="1.26774"
                           yFract="0.14132732"
                           z3="7.5649"
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                           xFract="0.13938231"
                           y3="3.4981"
                           yFract="0.38996727"
                           z3="7.69953"
                           zFract="0.34722819"/>
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                           x3="4.80178"
                           xFract="0.39584133"
                           y3="1.23031"
                           yFract="0.13715464"
                           z3="7.69933"
                           zFract="0.34710991"/>
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                           x3="6.07815"
                           xFract="0.39356524"
                           y3="3.49311"
                           yFract="0.38941099"
                           z3="7.89137"
                           zFract="0.34870241"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.68">
                  <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="1.03873"
                           xFract="0.06746007"
                           y3="0.59333"
                           yFract="0.06614427"
                           z3="5.35742"
                           zFract="0.24861196"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34261"
                           xFract="0.07002893"
                           y3="2.81677"
                           yFract="0.31401278"
                           z3="5.52529"
                           zFract="0.24905121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63436"
                           xFract="0.31918952"
                           y3="0.57849"
                           yFract="0.06448991"
                           z3="5.5485"
                           zFract="0.25015637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92034"
                           xFract="0.31816278"
                           y3="2.83552"
                           yFract="0.31610303"
                           z3="5.67345"
                           zFract="0.24856751"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20231"
                           xFract="0.1424496"
                           y3="1.2684"
                           yFract="0.1414009"
                           z3="7.55234"
                           zFract="0.34761658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.45776"
                           xFract="0.14027257"
                           y3="3.4930"
                           yFract="0.38939872"
                           z3="7.70106"
                           zFract="0.34729072"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80533"
                           xFract="0.39603345"
                           y3="1.23303"
                           yFract="0.13745786"
                           z3="7.70731"
                           zFract="0.34747138"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08027"
                           xFract="0.39381793"
                           y3="3.49225"
                           yFract="0.38931511"
                           z3="7.89307"
                           zFract="0.34877788"/>
                     <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="3.60944"
                           xFract="0.06702057"
                           y3="5.07615"
                           yFract="0.56588787"
                           z3="5.68489"
                           zFract="0.24914742"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22669"
                           xFract="0.5685653"
                           y3="0.60029"
                           yFract="0.06692017"
                           z3="5.71628"
                           zFract="0.25055052"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.90915"
                           xFract="0.06830561"
                           y3="7.31545"
                           yFract="0.81552445"
                           z3="5.83234"
                           zFract="0.24860942"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49705"
                           xFract="0.56710875"
                           y3="2.83787"
                           yFract="0.316365"
                           z3="5.84507"
                           zFract="0.24922027"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18763"
                           xFract="0.31685094"
                           y3="5.06515"
                           yFract="0.56466159"
                           z3="5.8524"
                           zFract="0.24962442"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80472"
                           xFract="0.81921318"
                           y3="0.57429"
                           yFract="0.0640217"
                           z3="5.86265"
                           zFract="0.25005629"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50819"
                           xFract="0.31911633"
                           y3="7.32309"
                           yFract="0.81637615"
                           z3="5.99507"
                           zFract="0.24876976"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08311"
                           xFract="0.81791311"
                           y3="2.82303"
                           yFract="0.31471064"
                           z3="5.98168"
                           zFract="0.24822406"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80567"
                           xFract="0.1473469"
                           y3="5.71195"
                           yFract="0.63676669"
                           z3="7.87335"
                           zFract="0.34781882"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39306"
                           xFract="0.64564983"
                           y3="1.24249"
                           yFract="0.13851246"
                           z3="7.89178"
                           zFract="0.34868634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.05976"
                           xFract="0.14496455"
                           y3="7.93788"
                           yFract="0.88491278"
                           z3="7.99216"
                           zFract="0.34608443"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.66875"
                           xFract="0.64311198"
                           y3="3.50882"
                           yFract="0.39116233"
                           z3="8.03494"
                           zFract="0.34797023"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36392"
                           xFract="0.39471779"
                           y3="5.71053"
                           yFract="0.63660839"
                           z3="7.97085"
                           zFract="0.34503642"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99098"
                           xFract="0.89662884"
                           y3="1.24515"
                           yFract="0.138809"
                           z3="8.03851"
                           zFract="0.34810382"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.62435"
                           xFract="0.39196817"
                           y3="7.95411"
                           yFract="0.88672209"
                           z3="8.25598"
                           zFract="0.35109617"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24925"
                           xFract="0.8930657"
                           y3="3.49962"
                           yFract="0.39013672"
                           z3="8.12174"
                           zFract="0.34463212"/>
                     <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="8.81225"
                           xFract="0.57049141"
                           y3="5.06636"
                           yFract="0.56479648"
                           z3="6.00128"
                           zFract="0.24906866"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07124"
                           xFract="0.56630983"
                           y3="7.33322"
                           yFract="0.81750544"
                           z3="6.15903"
                           zFract="0.24908777"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38693"
                           xFract="0.81758022"
                           y3="5.09862"
                           yFract="0.56839282"
                           z3="6.17034"
                           zFract="0.24955662"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65398"
                           xFract="0.81662334"
                           y3="7.32144"
                           yFract="0.81619221"
                           z3="6.31699"
                           zFract="0.24910267"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94168"
                           xFract="0.64432168"
                           y3="5.70286"
                           yFract="0.63575334"
                           z3="8.1863"
                           zFract="0.34776945"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23757"
                           xFract="0.64278687"
                           y3="7.98629"
                           yFract="0.89030951"
                           z3="8.34688"
                           zFract="0.34778785"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51739"
                           xFract="0.89278116"
                           y3="5.71223"
                           yFract="0.6367979"
                           z3="8.37783"
                           zFract="0.34935212"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.80993"
                           xFract="0.89144229"
                           y3="7.9863"
                           yFract="0.89031063"
                           z3="8.49926"
                           zFract="0.34754991"/>
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                  <formula concise="Cu64I7">
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                     <scalar units="unit:dalton">4955.275289999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.35778"
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                           y3="2.81592"
                           yFract="0.31391802"
                           z3="5.52405"
                           zFract="0.24898984"/>
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                           y3="0.57724"
                           yFract="0.06435056"
                           z3="5.54731"
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                           xFract="0.31836226"
                           y3="2.8348"
                           yFract="0.31602276"
                           z3="5.67347"
                           zFract="0.2485649"/>
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                           y3="1.26859"
                           yFract="0.14142208"
                           z3="7.54874"
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                           y3="3.49153"
                           yFract="0.38923485"
                           z3="7.7015"
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                           x3="4.80634"
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                           y3="1.23381"
                           yFract="0.13754481"
                           z3="7.7096"
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                           y3="3.4920"
                           yFract="0.38928724"
                           z3="7.89356"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
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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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                           yFract="0.66843362"
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                           yFract="0.91843362"
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                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.70">
                  <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="1.03331"
                           xFract="0.06675734"
                           y3="0.59655"
                           yFract="0.06650324"
                           z3="5.3615"
                           zFract="0.2488146"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34736"
                           xFract="0.07054528"
                           y3="2.81574"
                           yFract="0.31389796"
                           z3="5.52051"
                           zFract="0.24881385"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64047"
                           xFract="0.31978402"
                           y3="0.57842"
                           yFract="0.06448211"
                           z3="5.54601"
                           zFract="0.25002145"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92474"
                           xFract="0.3188591"
                           y3="2.83064"
                           yFract="0.315559"
                           z3="5.67471"
                           zFract="0.24862237"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21094"
                           xFract="0.1428529"
                           y3="1.27616"
                           yFract="0.14226598"
                           z3="7.53899"
                           zFract="0.34694927"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46276"
                           xFract="0.14068926"
                           y3="3.4942"
                           yFract="0.3895325"
                           z3="7.70016"
                           zFract="0.34723186"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80698"
                           xFract="0.39626736"
                           y3="1.23169"
                           yFract="0.13730848"
                           z3="7.7089"
                           zFract="0.34754382"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08582"
                           xFract="0.39430555"
                           y3="3.49313"
                           yFract="0.38941322"
                           z3="7.89299"
                           zFract="0.34875663"/>
                     <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="3.61687"
                           xFract="0.06791537"
                           y3="5.07297"
                           yFract="0.56553336"
                           z3="5.68661"
                           zFract="0.24921239"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.22982"
                           xFract="0.56899725"
                           y3="0.59796"
                           yFract="0.06666042"
                           z3="5.72122"
                           zFract="0.2507783"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.91683"
                           xFract="0.0688925"
                           y3="7.31825"
                           yFract="0.81583659"
                           z3="5.83448"
                           zFract="0.24868349"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50081"
                           xFract="0.56752552"
                           y3="2.83691"
                           yFract="0.31625798"
                           z3="5.84269"
                           zFract="0.24909881"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.18968"
                           xFract="0.31692693"
                           y3="5.06735"
                           yFract="0.56490685"
                           z3="5.85629"
                           zFract="0.24979825"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.80972"
                           xFract="0.81931944"
                           y3="0.58108"
                           yFract="0.06477865"
                           z3="5.87039"
                           zFract="0.25039546"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.50997"
                           xFract="0.3190013"
                           y3="7.32826"
                           yFract="0.8169525"
                           z3="5.99896"
                           zFract="0.2489394"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.08772"
                           xFract="0.81822713"
                           y3="2.8254"
                           yFract="0.31497485"
                           z3="5.98678"
                           zFract="0.24844726"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.80946"
                           xFract="0.14752723"
                           y3="5.7153"
                           yFract="0.63714014"
                           z3="7.87425"
                           zFract="0.34784473"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39234"
                           xFract="0.64542864"
                           y3="1.24522"
                           yFract="0.1388168"
                           z3="7.89305"
                           zFract="0.34874373"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.06515"
                           xFract="0.14565217"
                           y3="7.93488"
                           yFract="0.88457834"
                           z3="7.9963"
                           zFract="0.34626908"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67287"
                           xFract="0.64367739"
                           y3="3.50581"
                           yFract="0.39082678"
                           z3="8.0341"
                           zFract="0.34792376"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37152"
                           xFract="0.39529529"
                           y3="5.71336"
                           yFract="0.63692387"
                           z3="7.97256"
                           zFract="0.34509039"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="9.99556"
                           xFract="0.89683223"
                           y3="1.24946"
                           yFract="0.13928947"
                           z3="8.06208"
                           zFract="0.34919473"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6328"
                           xFract="0.39265338"
                           y3="7.95648"
                           yFract="0.8869863"
                           z3="8.25291"
                           zFract="0.35092308"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25802"
                           xFract="0.89388235"
                           y3="3.50018"
                           yFract="0.39019915"
                           z3="8.11924"
                           zFract="0.344488"/>
                     <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="8.81202"
                           xFract="0.57049028"
                           y3="5.06598"
                           yFract="0.56475412"
                           z3="5.9993"
                           zFract="0.2489766"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07487"
                           xFract="0.56686619"
                           y3="7.32952"
                           yFract="0.81709297"
                           z3="6.15858"
                           zFract="0.24906226"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38792"
                           xFract="0.81770202"
                           y3="5.09815"
                           yFract="0.56834042"
                           z3="6.16901"
                           zFract="0.24949184"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65848"
                           xFract="0.81716995"
                           y3="7.31943"
                           yFract="0.81596813"
                           z3="6.31659"
                           zFract="0.24907418"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94359"
                           xFract="0.64473232"
                           y3="5.69879"
                           yFract="0.63529961"
                           z3="8.18257"
                           zFract="0.34759487"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24335"
                           xFract="0.64321565"
                           y3="7.98863"
                           yFract="0.89057037"
                           z3="8.3543"
                           zFract="0.34811711"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52121"
                           xFract="0.89295717"
                           y3="5.71571"
                           yFract="0.63718585"
                           z3="8.3769"
                           zFract="0.34929144"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.81818"
                           xFract="0.89218147"
                           y3="7.98735"
                           yFract="0.89042768"
                           z3="8.49578"
                           zFract="0.34736027"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.51864"
                           xFract="0.29363968"
                           y3="2.57788"
                           yFract="0.28738139"
                           z3="9.97591"
                           zFract="0.45301614"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.39493"
                           xFract="0.13271008"
                           y3="0.03836"
                           yFract="0.00427636"
                           z3="9.70921"
                           zFract="0.45369612"/>
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           yFract="0.49343384"
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                           zFract="0.24876859"/>
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                           y3="0.57873"
                           yFract="0.06451667"
                           z3="5.54567"
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                           xFract="0.3189877"
                           y3="2.82956"
                           yFract="0.31543861"
                           z3="5.67503"
                           zFract="0.24863722"/>
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                           y3="1.27811"
                           yFract="0.14248337"
                           z3="7.53648"
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                           y3="3.49488"
                           yFract="0.3896083"
                           z3="7.69982"
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                           xFract="0.39631281"
                           y3="1.23115"
                           yFract="0.13724828"
                           z3="7.70872"
                           zFract="0.34753577"/>
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                           xFract="0.39441221"
                           y3="3.49342"
                           yFract="0.38944554"
                           z3="7.89285"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.72">
                  <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="1.03436"
                           xFract="0.06661228"
                           y3="0.60099"
                           yFract="0.06699821"
                           z3="5.36712"
                           zFract="0.24906913"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35043"
                           xFract="0.07058715"
                           y3="2.82033"
                           yFract="0.31440965"
                           z3="5.51551"
                           zFract="0.24856158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64529"
                           xFract="0.32018275"
                           y3="0.57963"
                           yFract="0.064617"
                           z3="5.54307"
                           zFract="0.24986691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92801"
                           xFract="0.31918408"
                           y3="2.83048"
                           yFract="0.31554117"
                           z3="5.67591"
                           zFract="0.24866979"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21773"
                           xFract="0.14339263"
                           y3="1.27826"
                           yFract="0.14250009"
                           z3="7.5390"
                           zFract="0.34692664"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47056"
                           xFract="0.1410362"
                           y3="3.50153"
                           yFract="0.39034965"
                           z3="7.70327"
                           zFract="0.34734374"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8076"
                           xFract="0.39611349"
                           y3="1.23554"
                           yFract="0.13773767"
                           z3="7.71227"
                           zFract="0.3476945"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09005"
                           xFract="0.39459449"
                           y3="3.49529"
                           yFract="0.38965401"
                           z3="7.89244"
                           zFract="0.34871488"/>
                     <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="3.6228"
                           xFract="0.06857578"
                           y3="5.0714"
                           yFract="0.56535834"
                           z3="5.68788"
                           zFract="0.24925778"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23246"
                           xFract="0.56956564"
                           y3="0.59232"
                           yFract="0.06603168"
                           z3="5.71842"
                           zFract="0.25064808"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92024"
                           xFract="0.06907553"
                           y3="7.32089"
                           yFract="0.8161309"
                           z3="5.83458"
                           zFract="0.24867395"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50091"
                           xFract="0.56742579"
                           y3="2.83888"
                           yFract="0.3164776"
                           z3="5.84145"
                           zFract="0.24903677"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19313"
                           xFract="0.31698499"
                           y3="5.07231"
                           yFract="0.56545979"
                           z3="5.85691"
                           zFract="0.24980924"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.81594"
                           xFract="0.81958807"
                           y3="0.58707"
                           yFract="0.06544641"
                           z3="5.87496"
                           zFract="0.25058299"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51015"
                           xFract="0.31886321"
                           y3="7.33106"
                           yFract="0.81726464"
                           z3="6.0007"
                           zFract="0.24901624"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09042"
                           xFract="0.8185281"
                           y3="2.82468"
                           yFract="0.31489458"
                           z3="5.99218"
                           zFract="0.24869528"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.81769"
                           xFract="0.14823004"
                           y3="5.71697"
                           yFract="0.63732631"
                           z3="7.87397"
                           zFract="0.34780499"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.39523"
                           xFract="0.64570078"
                           y3="1.24535"
                           yFract="0.13883129"
                           z3="7.89513"
                           zFract="0.34883325"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07295"
                           xFract="0.14606075"
                           y3="7.9411"
                           yFract="0.88527174"
                           z3="8.00433"
                           zFract="0.3466148"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.67877"
                           xFract="0.64436599"
                           y3="3.50368"
                           yFract="0.39058933"
                           z3="8.03324"
                           zFract="0.34786975"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37581"
                           xFract="0.39557837"
                           y3="5.71573"
                           yFract="0.63718808"
                           z3="7.97514"
                           zFract="0.3451957"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00295"
                           xFract="0.89744884"
                           y3="1.25122"
                           yFract="0.13948568"
                           z3="8.08136"
                           zFract="0.35007951"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6391"
                           xFract="0.39310633"
                           y3="7.95929"
                           yFract="0.88729956"
                           z3="8.24474"
                           zFract="0.350515"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26338"
                           xFract="0.89416668"
                           y3="3.50439"
                           yFract="0.39066848"
                           z3="8.11827"
                           zFract="0.34441977"/>
                     <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="8.81357"
                           xFract="0.57075117"
                           y3="5.06398"
                           yFract="0.56453116"
                           z3="5.99987"
                           zFract="0.24900235"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07568"
                           xFract="0.56706444"
                           y3="7.32736"
                           yFract="0.81685217"
                           z3="6.16148"
                           zFract="0.24920026"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3923"
                           xFract="0.81803656"
                           y3="5.09975"
                           yFract="0.56851879"
                           z3="6.16954"
                           zFract="0.24950152"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6673"
                           xFract="0.81785538"
                           y3="7.32244"
                           yFract="0.81630369"
                           z3="6.31782"
                           zFract="0.2491017"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94983"
                           xFract="0.64536161"
                           y3="5.69832"
                           yFract="0.63524722"
                           z3="8.18274"
                           zFract="0.34758566"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24741"
                           xFract="0.64355924"
                           y3="7.98951"
                           yFract="0.89066848"
                           z3="8.3560"
                           zFract="0.34818408"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52935"
                           xFract="0.89361352"
                           y3="5.71806"
                           yFract="0.63744783"
                           z3="8.37664"
                           zFract="0.34925176"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82296"
                           xFract="0.89245194"
                           y3="7.9908"
                           yFract="0.89081229"
                           z3="8.49759"
                           zFract="0.34742605"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.52529"
                           xFract="0.29404038"
                           y3="2.58224"
                           yFract="0.28786744"
                           z3="9.97746"
                           zFract="0.45306275"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.40395"
                           xFract="0.13276736"
                           y3="0.05303"
                           yFract="0.00591177"
                           z3="9.71162"
                           zFract="0.45375922"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.34485"
                           xFract="0.46017922"
                           y3="4.49851"
                           yFract="0.50149271"
                           z3="12.45166"
                           zFract="0.55838401"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.48739"
                           xFract="-0.02050012"
                           y3="6.43976"
                           yFract="0.71790275"
                           z3="10.05568"
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                  <formula concise="Cu64I7">
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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="2.8220"
                           yFract="0.31459582"
                           z3="5.51403"
                           zFract="0.2484867"/>
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                           y3="0.57995"
                           yFract="0.06465267"
                           z3="5.54213"
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                           x3="4.92893"
                           xFract="0.31925468"
                           y3="2.83081"
                           yFract="0.31557796"
                           z3="5.67622"
                           zFract="0.2486812"/>
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                           x3="2.21947"
                           xFract="0.14355805"
                           y3="1.27831"
                           yFract="0.14250566"
                           z3="7.5399"
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                           xFract="0.14114708"
                           y3="3.50392"
                           yFract="0.39061608"
                           z3="7.70452"
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                           y3="1.23712"
                           yFract="0.13791381"
                           z3="7.71356"
                           zFract="0.34775219"/>
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                           y3="3.49596"
                           yFract="0.3897287"
                           z3="7.89229"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           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"
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                           y3="5.99601"
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                           z3="1.74864"
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                           yFract="0.41843362"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           xFract="0.24343323"
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                           yFract="0.99343384"
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.74">
                  <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="1.04056"
                           xFract="0.0670289"
                           y3="0.60428"
                           yFract="0.06736498"
                           z3="5.37173"
                           zFract="0.24926311"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35424"
                           xFract="0.07072721"
                           y3="2.82444"
                           yFract="0.31486783"
                           z3="5.51845"
                           zFract="0.24868234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64709"
                           xFract="0.32016295"
                           y3="0.58312"
                           yFract="0.06500606"
                           z3="5.54216"
                           zFract="0.24981298"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93136"
                           xFract="0.31938351"
                           y3="2.83272"
                           yFract="0.31579088"
                           z3="5.67664"
                           zFract="0.2486908"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22555"
                           xFract="0.14386978"
                           y3="1.28328"
                           yFract="0.14305972"
                           z3="7.54186"
                           zFract="0.34703054"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47642"
                           xFract="0.14128557"
                           y3="3.50724"
                           yFract="0.39098619"
                           z3="7.70575"
                           zFract="0.34743423"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81305"
                           xFract="0.39638931"
                           y3="1.24006"
                           yFract="0.13824156"
                           z3="7.71218"
                           zFract="0.34766698"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09639"
                           xFract="0.39504797"
                           y3="3.49816"
                           yFract="0.38997396"
                           z3="7.89159"
                           zFract="0.34865172"/>
                     <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="3.62612"
                           xFract="0.06873344"
                           y3="5.07434"
                           yFract="0.56568609"
                           z3="5.68731"
                           zFract="0.24921642"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23548"
                           xFract="0.56991754"
                           y3="0.59124"
                           yFract="0.06591128"
                           z3="5.71702"
                           zFract="0.25057516"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.92241"
                           xFract="0.06905872"
                           y3="7.32497"
                           yFract="0.81658573"
                           z3="5.83707"
                           zFract="0.24877828"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.49975"
                           xFract="0.56726424"
                           y3="2.83977"
                           yFract="0.31657681"
                           z3="5.84261"
                           zFract="0.24909332"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.19838"
                           xFract="0.31732145"
                           y3="5.07539"
                           yFract="0.56580314"
                           z3="5.85466"
                           zFract="0.24968286"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82048"
                           xFract="0.81984256"
                           y3="0.59039"
                           yFract="0.06581652"
                           z3="5.87868"
                           zFract="0.25073974"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51009"
                           xFract="0.31881077"
                           y3="7.3319"
                           yFract="0.81735829"
                           z3="5.99954"
                           zFract="0.24896032"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.0920"
                           xFract="0.81873414"
                           y3="2.82372"
                           yFract="0.31478756"
                           z3="5.99345"
                           zFract="0.2487522"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.82674"
                           xFract="0.14873779"
                           y3="5.72358"
                           yFract="0.6380632"
                           z3="7.87578"
                           zFract="0.34785318"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40054"
                           xFract="0.64618852"
                           y3="1.24581"
                           yFract="0.13888257"
                           z3="7.8958"
                           zFract="0.34884875"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.07844"
                           xFract="0.14621882"
                           y3="7.94781"
                           yFract="0.88601977"
                           z3="8.01001"
                           zFract="0.34685556"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.68339"
                           xFract="0.64476594"
                           y3="3.50452"
                           yFract="0.39068297"
                           z3="8.03308"
                           zFract="0.34784747"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38106"
                           xFract="0.39598535"
                           y3="5.71754"
                           yFract="0.63738986"
                           z3="7.97699"
                           zFract="0.34526475"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.00985"
                           xFract="0.89805419"
                           y3="1.25233"
                           yFract="0.13960942"
                           z3="8.09434"
                           zFract="0.35066974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6450"
                           xFract="0.39349284"
                           y3="7.9626"
                           yFract="0.88766856"
                           z3="8.23595"
                           zFract="0.350078"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27083"
                           xFract="0.89467804"
                           y3="3.50815"
                           yFract="0.39108764"
                           z3="8.11959"
                           zFract="0.34445423"/>
                     <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="8.81749"
                           xFract="0.57115176"
                           y3="5.06359"
                           yFract="0.56448768"
                           z3="6.00202"
                           zFract="0.24909306"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07874"
                           xFract="0.5674202"
                           y3="7.32628"
                           yFract="0.81673177"
                           z3="6.1615"
                           zFract="0.24919418"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39878"
                           xFract="0.81840306"
                           y3="5.10443"
                           yFract="0.56904052"
                           z3="6.17001"
                           zFract="0.24949717"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67305"
                           xFract="0.81827793"
                           y3="7.32484"
                           yFract="0.81657124"
                           z3="6.31899"
                           zFract="0.24913626"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95783"
                           xFract="0.64604719"
                           y3="5.6999"
                           yFract="0.63542336"
                           z3="8.18431"
                           zFract="0.34763397"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25166"
                           xFract="0.64389621"
                           y3="7.99084"
                           yFract="0.89081675"
                           z3="8.3534"
                           zFract="0.34804701"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53837"
                           xFract="0.89431162"
                           y3="5.72119"
                           yFract="0.63779676"
                           z3="8.37561"
                           zFract="0.34917195"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82808"
                           xFract="0.89264922"
                           y3="7.99616"
                           yFract="0.89140982"
                           z3="8.50172"
                           zFract="0.34759706"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.52981"
                           xFract="0.29429461"
                           y3="2.58553"
                           yFract="0.28823421"
                           z3="9.97737"
                           zFract="0.45303997"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.40939"
                           xFract="0.1327168"
                           y3="0.06341"
                           yFract="0.00706893"
                           z3="9.72141"
                           zFract="0.45418779"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.35041"
                           xFract="0.45996256"
                           y3="4.51209"
                           yFract="0.50300661"
                           z3="12.47463"
                           zFract="0.55942831"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.48765"
                           xFract="-0.02107028"
                           y3="6.45048"
                           yFract="0.71909782"
                           z3="10.05781"
                           zFract="0.45338495"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.45385"
                           xFract="0.69745238"
                           y3="2.15618"
                           yFract="0.24037038"
                           z3="10.30809"
                           zFract="0.45802748"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.93348"
                           xFract="0.57242811"
                           y3="6.98324"
                           yFract="0.77848976"
                           z3="10.47355"
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                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.75">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06734566"
                           y3="0.6058"
                           yFract="0.06753442"
                           z3="5.37398"
                           zFract="0.24935468"/>
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                           x3="2.35656"
                           xFract="0.07084707"
                           y3="2.82632"
                           yFract="0.31507741"
                           z3="5.52185"
                           zFract="0.24883282"/>
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                           x3="3.64755"
                           xFract="0.32007192"
                           y3="0.58556"
                           yFract="0.06527808"
                           z3="5.54218"
                           zFract="0.24980852"/>
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                           id="a12"
                           x3="4.93323"
                           xFract="0.31948264"
                           y3="2.83419"
                           yFract="0.31595476"
                           z3="5.67696"
                           zFract="0.24869803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23024"
                           xFract="0.14411046"
                           y3="1.28711"
                           yFract="0.14348668"
                           z3="7.54338"
                           zFract="0.34708228"/>
                     <atom elementType="Cu"
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                           x3="3.4790"
                           xFract="0.14139281"
                           y3="3.5098"
                           yFract="0.39127158"
                           z3="7.70671"
                           zFract="0.34746777"/>
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                           id="a15"
                           x3="4.81713"
                           xFract="0.39665876"
                           y3="1.24231"
                           yFract="0.13849239"
                           z3="7.71112"
                           zFract="0.34760147"/>
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                           id="a16"
                           x3="6.10045"
                           xFract="0.39534658"
                           y3="3.49985"
                           yFract="0.39016236"
                           z3="7.89106"
                           zFract="0.34861219"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.76">
                  <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="1.04636"
                           xFract="0.06749016"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.37481"
                           zFract="0.2493886"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35977"
                           xFract="0.07103298"
                           y3="2.82856"
                           yFract="0.31532713"
                           z3="5.52523"
                           zFract="0.24897918"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64981"
                           xFract="0.32018598"
                           y3="0.58744"
                           yFract="0.06548766"
                           z3="5.54275"
                           zFract="0.24982573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93425"
                           xFract="0.31938577"
                           y3="2.83771"
                           yFract="0.31634717"
                           z3="5.67625"
                           zFract="0.24865574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2345"
                           xFract="0.1444184"
                           y3="1.28898"
                           yFract="0.14369515"
                           z3="7.55259"
                           zFract="0.34750111"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48491"
                           xFract="0.1418075"
                           y3="3.51262"
                           yFract="0.39158596"
                           z3="7.70711"
                           zFract="0.34746487"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82582"
                           xFract="0.39738771"
                           y3="1.24431"
                           yFract="0.13871535"
                           z3="7.70752"
                           zFract="0.34740331"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10418"
                           xFract="0.39548557"
                           y3="3.50384"
                           yFract="0.39060716"
                           z3="7.89248"
                           zFract="0.34866172"/>
                     <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="3.63265"
                           xFract="0.06897261"
                           y3="5.0814"
                           yFract="0.56647314"
                           z3="5.68692"
                           zFract="0.2491674"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.23867"
                           xFract="0.56987994"
                           y3="0.59747"
                           yFract="0.0666058"
                           z3="5.7179"
                           zFract="0.25059705"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9265"
                           xFract="0.06916476"
                           y3="7.33018"
                           yFract="0.81716654"
                           z3="5.84199"
                           zFract="0.24898975"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.50409"
                           xFract="0.5677093"
                           y3="2.83931"
                           yFract="0.31652553"
                           z3="5.84367"
                           zFract="0.24913154"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20186"
                           xFract="0.31758842"
                           y3="5.07664"
                           yFract="0.56594249"
                           z3="5.85428"
                           zFract="0.24965281"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82536"
                           xFract="0.82024376"
                           y3="0.59166"
                           yFract="0.0659581"
                           z3="5.88191"
                           zFract="0.25087583"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51269"
                           xFract="0.31904266"
                           y3="7.33225"
                           yFract="0.8173973"
                           z3="5.99816"
                           zFract="0.24888716"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.09578"
                           xFract="0.8189707"
                           y3="2.82604"
                           yFract="0.3150462"
                           z3="5.99404"
                           zFract="0.24876524"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83544"
                           xFract="0.14895405"
                           y3="5.73483"
                           yFract="0.63931734"
                           z3="7.88003"
                           zFract="0.34800967"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.40928"
                           xFract="0.64679903"
                           y3="1.25003"
                           yFract="0.13935302"
                           z3="7.89667"
                           zFract="0.3488575"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.08662"
                           xFract="0.14658361"
                           y3="7.95548"
                           yFract="0.88687482"
                           z3="8.01677"
                           zFract="0.34713788"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69088"
                           xFract="0.64527283"
                           y3="3.50843"
                           yFract="0.39111886"
                           z3="8.03495"
                           zFract="0.3479075"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39005"
                           xFract="0.39654894"
                           y3="5.72304"
                           yFract="0.638003"
                           z3="7.97644"
                           zFract="0.34520369"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.01793"
                           xFract="0.89854315"
                           y3="1.25759"
                           yFract="0.1401958"
                           z3="8.10099"
                           zFract="0.35095119"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.65218"
                           xFract="0.39392978"
                           y3="7.96723"
                           yFract="0.88818471"
                           z3="8.22852"
                           zFract="0.34969923"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2775"
                           xFract="0.89516008"
                           y3="3.51108"
                           yFract="0.39141428"
                           z3="8.12198"
                           zFract="0.34454278"/>
                     <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="8.82557"
                           xFract="0.57182174"
                           y3="5.06559"
                           yFract="0.56471064"
                           z3="6.00384"
                           zFract="0.24915222"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08297"
                           xFract="0.5676936"
                           y3="7.32872"
                           yFract="0.81700378"
                           z3="6.15538"
                           zFract="0.24888934"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40395"
                           xFract="0.818719"
                           y3="5.10774"
                           yFract="0.56940951"
                           z3="6.17069"
                           zFract="0.24950878"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67567"
                           xFract="0.81834849"
                           y3="7.32813"
                           yFract="0.81693801"
                           z3="6.31895"
                           zFract="0.24912132"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96811"
                           xFract="0.64685431"
                           y3="5.70326"
                           yFract="0.63579793"
                           z3="8.1875"
                           zFract="0.3477491"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25756"
                           xFract="0.6443066"
                           y3="7.99372"
                           yFract="0.89113781"
                           z3="8.34985"
                           zFract="0.34785779"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54936"
                           xFract="0.89498358"
                           y3="5.72822"
                           yFract="0.63858046"
                           z3="8.37613"
                           zFract="0.34915301"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83506"
                           xFract="0.89295743"
                           y3="8.00276"
                           yFract="0.89214558"
                           z3="8.50729"
                           zFract="0.34782852"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.53455"
                           xFract="0.29441128"
                           y3="2.59168"
                           yFract="0.28891981"
                           z3="9.97648"
                           zFract="0.45297406"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.40908"
                           xFract="0.13204656"
                           y3="0.07494"
                           yFract="0.00835429"
                           z3="9.73028"
                           zFract="0.45458764"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.35303"
                           xFract="0.45928679"
                           y3="4.52882"
                           yFract="0.50487166"
                           z3="12.50629"
                           zFract="0.56088557"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.48944"
                           xFract="-0.02149254"
                           y3="6.4612"
                           yFract="0.72029288"
                           z3="10.06114"
                           zFract="0.45351889"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.45238"
                           xFract="0.69624298"
                           y3="2.1754"
                           yFract="0.24251302"
                           z3="10.31281"
                           zFract="0.45822217"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.9342"
                           xFract="0.57183522"
                           y3="6.99517"
                           yFract="0.77981971"
                           z3="10.47256"
                           zFract="0.45342896"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.57198"
                           xFract="0.27060122"
                           y3="6.56706"
                           yFract="0.73209412"
                           z3="14.20604"
                           zFract="0.63987773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.77">
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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"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04748"
                           xFract="0.06758787"
                           y3="0.60626"
                           yFract="0.06758571"
                           z3="5.37538"
                           zFract="0.24941193"/>
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                           id="a10"
                           x3="2.36196"
                           xFract="0.07115915"
                           y3="2.8301"
                           yFract="0.3154988"
                           z3="5.52755"
                           zFract="0.24907968"/>
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                           id="a11"
                           x3="3.65134"
                           xFract="0.32026224"
                           y3="0.58873"
                           yFract="0.06563147"
                           z3="5.54314"
                           zFract="0.24983755"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93494"
                           xFract="0.31931864"
                           y3="2.84012"
                           yFract="0.31661583"
                           z3="5.67575"
                           zFract="0.24862615"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23741"
                           xFract="0.14462806"
                           y3="1.29027"
                           yFract="0.14383896"
                           z3="7.55889"
                           zFract="0.3477876"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48895"
                           xFract="0.14209085"
                           y3="3.51455"
                           yFract="0.39180111"
                           z3="7.70739"
                           zFract="0.34746319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83177"
                           xFract="0.39788679"
                           y3="1.24568"
                           yFract="0.13886808"
                           z3="7.70506"
                           zFract="0.34726787"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10673"
                           xFract="0.39558046"
                           y3="3.50657"
                           yFract="0.3909115"
                           z3="7.89345"
                           zFract="0.34869553"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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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"/>
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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"
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.78">
                  <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="1.04962"
                           xFract="0.06765202"
                           y3="0.60883"
                           yFract="0.06787221"
                           z3="5.37762"
                           zFract="0.24950708"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36277"
                           xFract="0.07131797"
                           y3="2.82865"
                           yFract="0.31533716"
                           z3="5.52772"
                           zFract="0.24908778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65068"
                           xFract="0.32009571"
                           y3="0.59058"
                           yFract="0.0658377"
                           z3="5.54536"
                           zFract="0.24994104"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93778"
                           xFract="0.31943435"
                           y3="2.84298"
                           yFract="0.31693466"
                           z3="5.67411"
                           zFract="0.24853585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24477"
                           xFract="0.14511572"
                           y3="1.2943"
                           yFract="0.14428822"
                           z3="7.5632"
                           zFract="0.34796285"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49314"
                           xFract="0.14225542"
                           y3="3.51888"
                           yFract="0.39228382"
                           z3="7.70633"
                           zFract="0.34739389"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83601"
                           xFract="0.39803787"
                           y3="1.25034"
                           yFract="0.13938757"
                           z3="7.70644"
                           zFract="0.34731292"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11143"
                           xFract="0.39570271"
                           y3="3.51255"
                           yFract="0.39157815"
                           z3="7.8953"
                           zFract="0.34875921"/>
                     <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="3.63706"
                           xFract="0.06910903"
                           y3="5.08662"
                           yFract="0.56705506"
                           z3="5.68974"
                           zFract="0.24927891"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24406"
                           xFract="0.57002502"
                           y3="0.60424"
                           yFract="0.06736052"
                           z3="5.7162"
                           zFract="0.25049003"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9327"
                           xFract="0.06960582"
                           y3="7.33303"
                           yFract="0.81748426"
                           z3="5.84467"
                           zFract="0.24909346"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51308"
                           xFract="0.56835231"
                           y3="2.84338"
                           yFract="0.31697926"
                           z3="5.84405"
                           zFract="0.24911672"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2052"
                           xFract="0.31790351"
                           y3="5.07678"
                           yFract="0.5659581"
                           z3="5.85934"
                           zFract="0.24988152"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.82928"
                           xFract="0.82062546"
                           y3="0.59161"
                           yFract="0.06595253"
                           z3="5.88156"
                           zFract="0.2508481"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.51738"
                           xFract="0.31937218"
                           y3="7.33448"
                           yFract="0.8176459"
                           z3="5.99888"
                           zFract="0.24890385"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1025"
                           xFract="0.81946369"
                           y3="2.82886"
                           yFract="0.31536057"
                           z3="5.99525"
                           zFract="0.24879819"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84243"
                           xFract="0.14921214"
                           y3="5.74235"
                           yFract="0.64015567"
                           z3="7.88482"
                           zFract="0.34820279"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.41941"
                           xFract="0.6472979"
                           y3="1.25868"
                           yFract="0.14031732"
                           z3="7.89943"
                           zFract="0.34894396"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09655"
                           xFract="0.14725362"
                           y3="7.9607"
                           yFract="0.88745675"
                           z3="8.0196"
                           zFract="0.34723394"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.69905"
                           xFract="0.64556724"
                           y3="3.51735"
                           yFract="0.39211325"
                           z3="8.03727"
                           zFract="0.34797841"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39813"
                           xFract="0.39692239"
                           y3="5.73038"
                           yFract="0.63882126"
                           z3="7.97272"
                           zFract="0.34499272"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02423"
                           xFract="0.89866401"
                           y3="1.26638"
                           yFract="0.14117571"
                           z3="8.09479"
                           zFract="0.350626"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6616"
                           xFract="0.39453994"
                           y3="7.97264"
                           yFract="0.88878781"
                           z3="8.22786"
                           zFract="0.34963189"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28373"
                           xFract="0.89547243"
                           y3="3.5163"
                           yFract="0.3919962"
                           z3="8.12496"
                           zFract="0.34465659"/>
                     <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="8.83014"
                           xFract="0.57209746"
                           y3="5.06858"
                           yFract="0.56504397"
                           z3="6.00324"
                           zFract="0.24910574"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08684"
                           xFract="0.56774283"
                           y3="7.33457"
                           yFract="0.81765594"
                           z3="6.1528"
                           zFract="0.24874676"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4085"
                           xFract="0.81916882"
                           y3="5.10756"
                           yFract="0.56938945"
                           z3="6.17384"
                           zFract="0.24964448"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6764"
                           xFract="0.81817028"
                           y3="7.33261"
                           yFract="0.81743744"
                           z3="6.31881"
                           zFract="0.24910513"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97595"
                           xFract="0.64721789"
                           y3="5.71036"
                           yFract="0.63658943"
                           z3="8.18917"
                           zFract="0.34779336"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26464"
                           xFract="0.64474831"
                           y3="7.99809"
                           yFract="0.89162497"
                           z3="8.34758"
                           zFract="0.34772303"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55542"
                           xFract="0.89527006"
                           y3="5.73361"
                           yFract="0.63918134"
                           z3="8.3766"
                           zFract="0.34914868"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84103"
                           xFract="0.89319245"
                           y3="8.00892"
                           yFract="0.8928323"
                           z3="8.50925"
                           zFract="0.34789342"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.53736"
                           xFract="0.29423755"
                           y3="2.5997"
                           yFract="0.28981387"
                           z3="9.97355"
                           zFract="0.4528144"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.39884"
                           xFract="0.13049529"
                           y3="0.08505"
                           yFract="0.00948135"
                           z3="9.7338"
                           zFract="0.45476627"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.3477"
                           xFract="0.45790584"
                           y3="4.54441"
                           yFract="0.50660963"
                           z3="12.53492"
                           zFract="0.5622248"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.49343"
                           xFract="-0.02132509"
                           y3="6.46513"
                           yFract="0.72073099"
                           z3="10.06643"
                           zFract="0.45375024"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.45467"
                           xFract="0.69548921"
                           y3="2.19296"
                           yFract="0.24447061"
                           z3="10.3170"
                           zFract="0.45838379"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.93814"
                           xFract="0.57139033"
                           y3="7.01004"
                           yFract="0.78147742"
                           z3="10.4726"
                           zFract="0.45339464"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.5328"
                           xFract="0.26540897"
                           y3="6.59236"
                           yFract="0.73491456"
                           z3="14.20417"
                           zFract="0.63986036"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a18" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05037"
                           xFract="0.06767398"
                           y3="0.60974"
                           yFract="0.06797366"
                           z3="5.37841"
                           zFract="0.24954064"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36306"
                           xFract="0.07137433"
                           y3="2.82814"
                           yFract="0.3152803"
                           z3="5.52778"
                           zFract="0.24909062"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65044"
                           xFract="0.32003697"
                           y3="0.59122"
                           yFract="0.06590905"
                           z3="5.54614"
                           zFract="0.24997744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93877"
                           xFract="0.31947396"
                           y3="2.84399"
                           yFract="0.31704726"
                           z3="5.67353"
                           zFract="0.24850396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24734"
                           xFract="0.14528585"
                           y3="1.29571"
                           yFract="0.14444541"
                           z3="7.5647"
                           zFract="0.3480238"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49461"
                           xFract="0.14231311"
                           y3="3.5204"
                           yFract="0.39245327"
                           z3="7.70595"
                           zFract="0.34736919"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8375"
                           xFract="0.39809139"
                           y3="1.25197"
                           yFract="0.13956929"
                           z3="7.70693"
                           zFract="0.347329"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11307"
                           xFract="0.39574462"
                           y3="3.51465"
                           yFract="0.39181226"
                           z3="7.89595"
                           zFract="0.34878162"/>
                     <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"/>
                     <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"/>
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                           id="a33"
                           x3="3.63739"
                           xFract="0.06910095"
                           y3="5.08734"
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                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <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="1.05329"
                           xFract="0.06790682"
                           y3="0.61063"
                           yFract="0.06807287"
                           z3="5.37798"
                           zFract="0.24951045"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36493"
                           xFract="0.07154898"
                           y3="2.82825"
                           yFract="0.31529257"
                           z3="5.52569"
                           zFract="0.2489865"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65332"
                           xFract="0.32021874"
                           y3="0.59296"
                           yFract="0.06610303"
                           z3="5.54776"
                           zFract="0.2500426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94248"
                           xFract="0.319892"
                           y3="2.84292"
                           yFract="0.31692798"
                           z3="5.67427"
                           zFract="0.24852993"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24951"
                           xFract="0.14538011"
                           y3="1.29779"
                           yFract="0.14467729"
                           z3="7.56454"
                           zFract="0.34800652"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49574"
                           xFract="0.1422191"
                           y3="3.52406"
                           yFract="0.39286128"
                           z3="7.70321"
                           zFract="0.34723063"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84025"
                           xFract="0.39811565"
                           y3="1.25632"
                           yFract="0.14005422"
                           z3="7.70794"
                           zFract="0.34736142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11709"
                           xFract="0.39606991"
                           y3="3.51579"
                           yFract="0.39193935"
                           z3="7.89741"
                           zFract="0.34883695"/>
                     <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="3.63716"
                           xFract="0.06909593"
                           y3="5.08703"
                           yFract="0.56710077"
                           z3="5.69063"
                           zFract="0.2493199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24763"
                           xFract="0.57017409"
                           y3="0.60777"
                           yFract="0.06775404"
                           z3="5.71662"
                           zFract="0.25049364"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93597"
                           xFract="0.06998022"
                           y3="7.33198"
                           yFract="0.81736721"
                           z3="5.84347"
                           zFract="0.2490292"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51552"
                           xFract="0.56838048"
                           y3="2.84712"
                           yFract="0.31739619"
                           z3="5.84612"
                           zFract="0.24920104"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20651"
                           xFract="0.31787243"
                           y3="5.07962"
                           yFract="0.5662747"
                           z3="5.8581"
                           zFract="0.24981453"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8309"
                           xFract="0.82063934"
                           y3="0.59418"
                           yFract="0.06623903"
                           z3="5.87851"
                           zFract="0.25069532"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52125"
                           xFract="0.31947861"
                           y3="7.3393"
                           yFract="0.81818324"
                           z3="5.99829"
                           zFract="0.24885682"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10518"
                           xFract="0.81960725"
                           y3="2.83094"
                           yFract="0.31559245"
                           z3="5.99508"
                           zFract="0.24877897"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8440"
                           xFract="0.14920231"
                           y3="5.74526"
                           yFract="0.64048008"
                           z3="7.88896"
                           zFract="0.3483886"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42367"
                           xFract="0.64735318"
                           y3="1.2651"
                           yFract="0.14103302"
                           z3="7.89945"
                           zFract="0.34892189"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10081"
                           xFract="0.14743829"
                           y3="7.96479"
                           yFract="0.8879127"
                           z3="8.01837"
                           zFract="0.34715682"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70444"
                           xFract="0.64564512"
                           y3="3.52533"
                           yFract="0.39300286"
                           z3="8.0389"
                           zFract="0.34802639"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40284"
                           xFract="0.39708504"
                           y3="5.73565"
                           yFract="0.63940876"
                           z3="7.9747"
                           zFract="0.34506369"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02734"
                           xFract="0.89870198"
                           y3="1.27111"
                           yFract="0.14170301"
                           z3="8.08764"
                           zFract="0.35027201"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66717"
                           xFract="0.39478626"
                           y3="7.9779"
                           yFract="0.8893742"
                           z3="8.2322"
                           zFract="0.34981166"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28939"
                           xFract="0.89574745"
                           y3="3.5212"
                           yFract="0.39254245"
                           z3="8.1280"
                           zFract="0.34477541"/>
                     <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="8.83312"
                           xFract="0.57219783"
                           y3="5.07196"
                           yFract="0.56542077"
                           z3="6.00137"
                           zFract="0.24900333"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.0896"
                           xFract="0.56790578"
                           y3="7.33644"
                           yFract="0.8178644"
                           z3="6.15668"
                           zFract="0.24891862"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41088"
                           xFract="0.81925561"
                           y3="5.11014"
                           yFract="0.56967707"
                           z3="6.17343"
                           zFract="0.24961397"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68059"
                           xFract="0.81854754"
                           y3="7.33311"
                           yFract="0.81749318"
                           z3="6.31905"
                           zFract="0.24910352"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97765"
                           xFract="0.64695352"
                           y3="5.71808"
                           yFract="0.63745006"
                           z3="8.18746"
                           zFract="0.34769493"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27195"
                           xFract="0.64501957"
                           y3="8.00593"
                           yFract="0.89249897"
                           z3="8.34849"
                           zFract="0.34773175"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55791"
                           xFract="0.89535582"
                           y3="5.7364"
                           yFract="0.63949237"
                           z3="8.3794"
                           zFract="0.34926886"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8450"
                           xFract="0.89350568"
                           y3="8.01019"
                           yFract="0.89297388"
                           z3="8.50935"
                           zFract="0.34788455"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.53759"
                           xFract="0.29400989"
                           y3="2.6042"
                           yFract="0.29031553"
                           z3="9.97389"
                           zFract="0.45282226"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.3879"
                           xFract="0.12909571"
                           y3="0.09121"
                           yFract="0.01016807"
                           z3="9.73131"
                           zFract="0.45467015"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.33729"
                           xFract="0.45637368"
                           y3="4.55388"
                           yFract="0.50766535"
                           z3="12.54476"
                           zFract="0.56270298"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.49672"
                           xFract="-0.02093265"
                           y3="6.46379"
                           yFract="0.72058161"
                           z3="10.06633"
                           zFract="0.45373827"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.45899"
                           xFract="0.69518323"
                           y3="2.20599"
                           yFract="0.24592319"
                           z3="10.31952"
                           zFract="0.45846838"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.94143"
                           xFract="0.57109418"
                           y3="7.0211"
                           yFract="0.78271038"
                           z3="10.4749"
                           zFract="0.45347512"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.50765"
                           xFract="0.26220986"
                           y3="6.60619"
                           yFract="0.73645633"
                           z3="14.20206"
                           zFract="0.63981034"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
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                     <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="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.81">
                  <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="1.05377"
                           xFract="0.06794489"
                           y3="0.61078"
                           yFract="0.06808959"
                           z3="5.37791"
                           zFract="0.24950552"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36523"
                           xFract="0.07157687"
                           y3="2.82827"
                           yFract="0.3152948"
                           z3="5.52535"
                           zFract="0.24896957"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65378"
                           xFract="0.32024766"
                           y3="0.59324"
                           yFract="0.06613424"
                           z3="5.54802"
                           zFract="0.25005307"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94308"
                           xFract="0.31995944"
                           y3="2.84275"
                           yFract="0.31690902"
                           z3="5.67439"
                           zFract="0.24853414"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24986"
                           xFract="0.14539562"
                           y3="1.29812"
                           yFract="0.14471408"
                           z3="7.56452"
                           zFract="0.34800402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49593"
                           xFract="0.1422047"
                           y3="3.52465"
                           yFract="0.39292706"
                           z3="7.70277"
                           zFract="0.34720835"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84069"
                           xFract="0.39811931"
                           y3="1.25702"
                           yFract="0.14013226"
                           z3="7.7081"
                           zFract="0.34736653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11774"
                           xFract="0.39612275"
                           y3="3.51597"
                           yFract="0.39195941"
                           z3="7.89765"
                           zFract="0.34884609"/>
                     <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="3.63712"
                           xFract="0.06909484"
                           y3="5.08698"
                           yFract="0.56709519"
                           z3="5.69063"
                           zFract="0.2493201"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24796"
                           xFract="0.57018322"
                           y3="0.60818"
                           yFract="0.06779975"
                           z3="5.71683"
                           zFract="0.2505019"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93626"
                           xFract="0.07002102"
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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 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
                  <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="1.05569"
                           xFract="0.06812604"
                           y3="0.61086"
                           yFract="0.06809851"
                           z3="5.37417"
                           zFract="0.2493235"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36651"
                           xFract="0.0715701"
                           y3="2.83062"
                           yFract="0.31555677"
                           z3="5.52469"
                           zFract="0.24893083"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65854"
                           xFract="0.32070278"
                           y3="0.59333"
                           yFract="0.06614427"
                           z3="5.5483"
                           zFract="0.25005238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94501"
                           xFract="0.32010103"
                           y3="2.84356"
                           yFract="0.31699932"
                           z3="5.67603"
                           zFract="0.24860455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24984"
                           xFract="0.14521321"
                           y3="1.30137"
                           yFract="0.14507639"
                           z3="7.5612"
                           zFract="0.34784211"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49801"
                           xFract="0.1424041"
                           y3="3.52468"
                           yFract="0.3929304"
                           z3="7.70154"
                           zFract="0.3471443"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84168"
                           xFract="0.39796957"
                           y3="1.26144"
                           yFract="0.140625"
                           z3="7.71039"
                           zFract="0.34746426"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11978"
                           xFract="0.396185"
                           y3="3.5184"
                           yFract="0.39223031"
                           z3="7.89867"
                           zFract="0.34888424"/>
                     <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="3.63815"
                           xFract="0.06926548"
                           y3="5.0857"
                           yFract="0.5669525"
                           z3="5.68916"
                           zFract="0.24924996"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.24902"
                           xFract="0.57032011"
                           y3="0.60756"
                           yFract="0.06773063"
                           z3="5.71773"
                           zFract="0.25054231"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93694"
                           xFract="0.07005288"
                           y3="7.33236"
                           yFract="0.81740957"
                           z3="5.8430"
                           zFract="0.24900361"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51596"
                           xFract="0.56825364"
                           y3="2.85017"
                           yFract="0.3177362"
                           z3="5.84709"
                           zFract="0.24924041"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20675"
                           xFract="0.3176985"
                           y3="5.08317"
                           yFract="0.56667046"
                           z3="5.85907"
                           zFract="0.24985364"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8322"
                           xFract="0.82067838"
                           y3="0.59574"
                           yFract="0.06641294"
                           z3="5.87794"
                           zFract="0.25066209"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52455"
                           xFract="0.31963657"
                           y3="7.3422"
                           yFract="0.81850653"
                           z3="5.9995"
                           zFract="0.24889951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10557"
                           xFract="0.81945114"
                           y3="2.83443"
                           yFract="0.31598151"
                           z3="5.99557"
                           zFract="0.24879512"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8481"
                           xFract="0.14962807"
                           y3="5.74473"
                           yFract="0.64042099"
                           z3="7.88625"
                           zFract="0.34824987"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.42812"
                           xFract="0.64760675"
                           y3="1.26828"
                           yFract="0.14138752"
                           z3="7.89944"
                           zFract="0.34890326"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10158"
                           xFract="0.14740055"
                           y3="7.96681"
                           yFract="0.88813789"
                           z3="8.01354"
                           zFract="0.3469235"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70887"
                           xFract="0.64585178"
                           y3="3.52932"
                           yFract="0.39344767"
                           z3="8.03959"
                           zFract="0.34803947"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40273"
                           xFract="0.39684839"
                           y3="5.73972"
                           yFract="0.63986248"
                           z3="7.97513"
                           zFract="0.34507748"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02813"
                           xFract="0.8986534"
                           y3="1.27336"
                           yFract="0.14195384"
                           z3="8.08541"
                           zFract="0.35016083"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66779"
                           xFract="0.39454688"
                           y3="7.98329"
                           yFract="0.88997507"
                           z3="8.23701"
                           zFract="0.35002766"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29159"
                           xFract="0.89574187"
                           y3="3.52513"
                           yFract="0.39298057"
                           z3="8.12708"
                           zFract="0.34471912"/>
                     <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="8.83379"
                           xFract="0.57209322"
                           y3="5.07501"
                           yFract="0.56576078"
                           z3="6.00191"
                           zFract="0.24902177"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09279"
                           xFract="0.56807476"
                           y3="7.33895"
                           yFract="0.81814422"
                           z3="6.15835"
                           zFract="0.24898396"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41151"
                           xFract="0.81916547"
                           y3="5.11286"
                           yFract="0.56998029"
                           z3="6.17314"
                           zFract="0.24959393"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68434"
                           xFract="0.81891392"
                           y3="7.33304"
                           yFract="0.81748537"
                           z3="6.32011"
                           zFract="0.2491428"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97986"
                           xFract="0.64675067"
                           y3="5.72558"
                           yFract="0.63828616"
                           z3="8.18842"
                           zFract="0.34772129"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2773"
                           xFract="0.64516689"
                           y3="8.01259"
                           yFract="0.89324143"
                           z3="8.35222"
                           zFract="0.34788106"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55713"
                           xFract="0.89506662"
                           y3="5.74025"
                           yFract="0.63992156"
                           z3="8.38139"
                           zFract="0.34935851"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84869"
                           xFract="0.89370911"
                           y3="8.01295"
                           yFract="0.89328156"
                           z3="8.5075"
                           zFract="0.34778207"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.53644"
                           xFract="0.29384208"
                           y3="2.60522"
                           yFract="0.29042924"
                           z3="9.97518"
                           zFract="0.45288469"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.3812"
                           xFract="0.12817207"
                           y3="0.09618"
                           yFract="0.01072212"
                           z3="9.72744"
                           zFract="0.45449871"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.32475"
                           xFract="0.45475391"
                           y3="4.56122"
                           yFract="0.50848361"
                           z3="12.5424"
                           zFract="0.56261563"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.49695"
                           xFract="-0.02078881"
                           y3="6.4616"
                           yFract="0.72033747"
                           z3="10.06657"
                           zFract="0.45375258"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.46347"
                           xFract="0.69486329"
                           y3="2.21955"
                           yFract="0.24743485"
                           z3="10.31893"
                           zFract="0.45840499"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.9431"
                           xFract="0.57084968"
                           y3="7.02841"
                           yFract="0.7835253"
                           z3="10.47642"
                           zFract="0.45352976"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.49088"
                           xFract="0.26017342"
                           y3="6.61367"
                           yFract="0.7372902"
                           z3="14.19955"
                           zFract="0.6397279"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a3 a18" order="S"/>
                     <bond atomRefs2="a4 a20" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a21" order="S"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.83">
                  <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="1.05637"
                           xFract="0.06819011"
                           y3="0.61089"
                           yFract="0.06810186"
                           z3="5.37286"
                           zFract="0.24925973"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36696"
                           xFract="0.07156751"
                           y3="2.83145"
                           yFract="0.3156493"
                           z3="5.52445"
                           zFract="0.24891683"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66021"
                           xFract="0.32086199"
                           y3="0.59337"
                           yFract="0.06614873"
                           z3="5.54839"
                           zFract="0.25005174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94569"
                           xFract="0.32015121"
                           y3="2.84384"
                           yFract="0.31703054"
                           z3="5.6766"
                           zFract="0.24862899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24983"
                           xFract="0.14514893"
                           y3="1.30251"
                           yFract="0.14520347"
                           z3="7.56003"
                           zFract="0.34778507"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49874"
                           xFract="0.14247411"
                           y3="3.52469"
                           yFract="0.39293152"
                           z3="7.70111"
                           zFract="0.3471219"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84203"
                           xFract="0.39791732"
                           y3="1.26299"
                           yFract="0.14079779"
                           z3="7.7112"
                           zFract="0.34749885"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12049"
                           xFract="0.39620588"
                           y3="3.51926"
                           yFract="0.39232618"
                           z3="7.89903"
                           zFract="0.34889773"/>
                     <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="3.63851"
                           xFract="0.06932527"
                           y3="5.08525"
                           yFract="0.56690233"
                           z3="5.68865"
                           zFract="0.24922563"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2494"
                           xFract="0.57036906"
                           y3="0.60734"
                           yFract="0.0677061"
                           z3="5.71804"
                           zFract="0.2505562"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93718"
                           xFract="0.07006442"
                           y3="7.33257"
                           yFract="0.81743298"
                           z3="5.84292"
                           zFract="0.24899879"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51608"
                           xFract="0.56821249"
                           y3="2.85112"
                           yFract="0.31784211"
                           z3="5.84732"
                           zFract="0.24924932"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20682"
                           xFract="0.31764529"
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                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.84">
                  <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="1.05716"
                           xFract="0.06814097"
                           y3="0.61315"
                           yFract="0.0683538"
                           z3="5.37004"
                           zFract="0.24912071"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36722"
                           xFract="0.07153822"
                           y3="2.83243"
                           yFract="0.31575855"
                           z3="5.52372"
                           zFract="0.24888002"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66236"
                           xFract="0.32099818"
                           y3="0.59466"
                           yFract="0.06629254"
                           z3="5.54861"
                           zFract="0.25005376"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9471"
                           xFract="0.32020532"
                           y3="2.84532"
                           yFract="0.31719553"
                           z3="5.67654"
                           zFract="0.24861962"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24865"
                           xFract="0.14489993"
                           y3="1.30494"
                           yFract="0.14547437"
                           z3="7.55705"
                           zFract="0.34764391"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4996"
                           xFract="0.14247727"
                           y3="3.52613"
                           yFract="0.39309205"
                           z3="7.70196"
                           zFract="0.3471571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84391"
                           xFract="0.39800687"
                           y3="1.26465"
                           yFract="0.14098285"
                           z3="7.7126"
                           zFract="0.34755667"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12228"
                           xFract="0.39629283"
                           y3="3.52081"
                           yFract="0.39249897"
                           z3="7.90038"
                           zFract="0.34895363"/>
                     <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="3.63903"
                           xFract="0.06934666"
                           y3="5.08577"
                           yFract="0.5669603"
                           z3="5.68842"
                           zFract="0.24921241"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25147"
                           xFract="0.57053695"
                           y3="0.60792"
                           yFract="0.06777076"
                           z3="5.71901"
                           zFract="0.25059499"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93758"
                           xFract="0.07001479"
                           y3="7.33416"
                           yFract="0.81761023"
                           z3="5.84099"
                           zFract="0.24890398"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51707"
                           xFract="0.56821767"
                           y3="2.85275"
                           yFract="0.31802382"
                           z3="5.84695"
                           zFract="0.2492263"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20884"
                           xFract="0.31782556"
                           y3="5.08452"
                           yFract="0.56682095"
                           z3="5.8591"
                           zFract="0.24984677"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83398"
                           xFract="0.82073827"
                           y3="0.59776"
                           yFract="0.06663813"
                           z3="5.87778"
                           zFract="0.25064604"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5286"
                           xFract="0.31994809"
                           y3="7.34364"
                           yFract="0.81866706"
                           z3="6.00048"
                           zFract="0.24893162"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10619"
                           xFract="0.81941889"
                           y3="2.83609"
                           yFract="0.31616657"
                           z3="5.99535"
                           zFract="0.24878018"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84829"
                           xFract="0.14960756"
                           y3="5.74543"
                           yFract="0.64049903"
                           z3="7.88381"
                           zFract="0.34813311"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43268"
                           xFract="0.64786151"
                           y3="1.27163"
                           yFract="0.14176098"
                           z3="7.90025"
                           zFract="0.3489227"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10181"
                           xFract="0.14728062"
                           y3="7.96937"
                           yFract="0.88842328"
                           z3="8.00911"
                           zFract="0.34670968"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71209"
                           xFract="0.64584651"
                           y3="3.53502"
                           yFract="0.3940831"
                           z3="8.03775"
                           zFract="0.34793391"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40402"
                           xFract="0.39678539"
                           y3="5.7431"
                           yFract="0.64023928"
                           z3="7.97479"
                           zFract="0.34505208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03041"
                           xFract="0.89877162"
                           y3="1.2752"
                           yFract="0.14215896"
                           z3="8.08507"
                           zFract="0.35013515"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66761"
                           xFract="0.39423795"
                           y3="7.98854"
                           yFract="0.89056034"
                           z3="8.24067"
                           zFract="0.35019198"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29225"
                           xFract="0.89558577"
                           y3="3.52909"
                           yFract="0.39342203"
                           z3="8.12459"
                           zFract="0.3445932"/>
                     <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="8.83373"
                           xFract="0.57190417"
                           y3="5.07831"
                           yFract="0.56612867"
                           z3="6.00418"
                           zFract="0.24912346"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09617"
                           xFract="0.56823989"
                           y3="7.34186"
                           yFract="0.81846863"
                           z3="6.15951"
                           zFract="0.24902404"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4119"
                           xFract="0.81905768"
                           y3="5.11548"
                           yFract="0.57027237"
                           z3="6.17415"
                           zFract="0.24963605"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68558"
                           xFract="0.81898769"
                           y3="7.33387"
                           yFract="0.8175779"
                           z3="6.32119"
                           zFract="0.24918876"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98188"
                           xFract="0.64657887"
                           y3="5.73219"
                           yFract="0.63902304"
                           z3="8.19014"
                           zFract="0.34778552"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28054"
                           xFract="0.64517966"
                           y3="8.0180"
                           yFract="0.89384453"
                           z3="8.35586"
                           zFract="0.3480343"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5584"
                           xFract="0.89498281"
                           y3="5.74397"
                           yFract="0.64033627"
                           z3="8.3821"
                           zFract="0.3493821"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85242"
                           xFract="0.8939586"
                           y3="8.01495"
                           yFract="0.89350452"
                           z3="8.50798"
                           zFract="0.3477906"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.53486"
                           xFract="0.2936888"
                           y3="2.60523"
                           yFract="0.29043036"
                           z3="9.97703"
                           zFract="0.45297646"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.3758"
                           xFract="0.12734299"
                           y3="0.10171"
                           yFract="0.0113386"
                           z3="9.72208"
                           zFract="0.45425234"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.3087"
                           xFract="0.45262159"
                           y3="4.57168"
                           yFract="0.50964969"
                           z3="12.53563"
                           zFract="0.56232527"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.49663"
                           xFract="-0.02070868"
                           y3="6.4596"
                           yFract="0.72011451"
                           z3="10.06402"
                           zFract="0.45363661"/>
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                           id="a69"
                           x3="8.46712"
                           xFract="0.69434372"
                           y3="2.23526"
                           yFract="0.2491862"
                           z3="10.32036"
                           zFract="0.45843564"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.94339"
                           xFract="0.57049566"
                           y3="7.03529"
                           yFract="0.78429228"
                           z3="10.47859"
                           zFract="0.45361975"/>
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                           id="a71"
                           x3="6.47416"
                           xFract="0.25827454"
                           y3="6.61876"
                           yFract="0.73785763"
                           z3="14.19567"
                           zFract="0.6395847"/>
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                     <bond atomRefs2="a5 a7" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.85">
                  <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="1.05788"
                           xFract="0.06809673"
                           y3="0.6152"
                           yFract="0.06858233"
                           z3="5.36749"
                           zFract="0.24899498"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36747"
                           xFract="0.07151297"
                           y3="2.83332"
                           yFract="0.31585777"
                           z3="5.52305"
                           zFract="0.24884623"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6643"
                           xFract="0.32112074"
                           y3="0.59583"
                           yFract="0.06642297"
                           z3="5.5488"
                           zFract="0.25005516"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94839"
                           xFract="0.32025505"
                           y3="2.84667"
                           yFract="0.31734602"
                           z3="5.67648"
                           zFract="0.24861082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24757"
                           xFract="0.14467281"
                           y3="1.30715"
                           yFract="0.14572074"
                           z3="7.55434"
                           zFract="0.34751556"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50038"
                           xFract="0.14247992"
                           y3="3.52744"
                           yFract="0.39323809"
                           z3="7.70272"
                           zFract="0.34718849"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84561"
                           xFract="0.39808791"
                           y3="1.26615"
                           yFract="0.14115007"
                           z3="7.71386"
                           zFract="0.34760866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1239"
                           xFract="0.39637113"
                           y3="3.52222"
                           yFract="0.39265616"
                           z3="7.9016"
                           zFract="0.34900412"/>
                     <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="3.63951"
                           xFract="0.06936752"
                           y3="5.08623"
                           yFract="0.56701158"
                           z3="5.68821"
                           zFract="0.24920036"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25335"
                           xFract="0.57068925"
                           y3="0.60845"
                           yFract="0.06782985"
                           z3="5.71989"
                           zFract="0.25063018"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93794"
                           xFract="0.06997018"
                           y3="7.33559"
                           yFract="0.81776965"
                           z3="5.83924"
                           zFract="0.24881805"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51796"
                           xFract="0.56822152"
                           y3="2.85423"
                           yFract="0.31818881"
                           z3="5.84662"
                           zFract="0.2492057"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21068"
                           xFract="0.31798954"
                           y3="5.08477"
                           yFract="0.56684882"
                           z3="5.85867"
                           zFract="0.24982077"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83522"
                           xFract="0.8207765"
                           y3="0.59923"
                           yFract="0.066802"
                           z3="5.87768"
                           zFract="0.25063529"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53137"
                           xFract="0.32018253"
                           y3="7.34424"
                           yFract="0.81873395"
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                           zFract="0.24894384"/>
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                           y3="2.83658"
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                           z3="5.99498"
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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"
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                           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"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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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                           x3="1.05856"
                           xFract="0.06810527"
                           y3="0.61623"
                           yFract="0.06869716"
                           z3="5.3673"
                           zFract="0.24898234"/>
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                           id="a10"
                           x3="2.36866"
                           xFract="0.07155192"
                           y3="2.83469"
                           yFract="0.3160105"
                           z3="5.52236"
                           zFract="0.24880797"/>
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                           id="a11"
                           x3="3.6641"
                           xFract="0.32095703"
                           y3="0.59843"
                           yFract="0.06671282"
                           z3="5.54957"
                           zFract="0.2500877"/>
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                           xFract="0.32023415"
                           y3="2.84776"
                           yFract="0.31746754"
                           z3="5.67682"
                           zFract="0.24862384"/>
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                           y3="1.31033"
                           yFract="0.14607524"
                           z3="7.55073"
                           zFract="0.34733643"/>
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                           xFract="0.14237454"
                           y3="3.52892"
                           yFract="0.39340308"
                           z3="7.70405"
                           zFract="0.34724942"/>
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                           x3="4.84778"
                           xFract="0.39823325"
                           y3="1.26731"
                           yFract="0.14127939"
                           z3="7.71387"
                           zFract="0.34760094"/>
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                           x3="6.12481"
                           xFract="0.3964019"
                           y3="3.52325"
                           yFract="0.39277098"
                           z3="7.90275"
                           zFract="0.349054"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
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                           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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                           xFract="0.06930851"
                           y3="5.08825"
                           yFract="0.56723677"
                           z3="5.68857"
                           zFract="0.24921237"/>
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                           xFract="0.57073861"
                           y3="0.61153"
                           yFract="0.0681732"
                           z3="5.72096"
                           zFract="0.2506689"/>
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                           id="a35"
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                           xFract="0.07005788"
                           y3="7.3365"
                           yFract="0.81787109"
                           z3="5.83771"
                           zFract="0.24874026"/>
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                           xFract="0.56834652"
                           y3="2.85412"
                           yFract="0.31817655"
                           z3="5.84618"
                           zFract="0.24918158"/>
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                           xFract="0.31807053"
                           y3="5.0850"
                           yFract="0.56687446"
                           z3="5.85847"
                           zFract="0.24980816"/>
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                           xFract="0.82081212"
                           y3="0.60019"
                           yFract="0.06690902"
                           z3="5.87879"
                           zFract="0.25068337"/>
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                           id="a39"
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                           xFract="0.32017937"
                           y3="7.34609"
                           yFract="0.81894018"
                           z3="5.99988"
                           zFract="0.24888827"/>
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                           id="a40"
                           x3="10.10703"
                           xFract="0.81945622"
                           y3="2.83688"
                           yFract="0.31625464"
                           z3="5.99349"
                           zFract="0.24868874"/>
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                           xFract="0.14933618"
                           y3="5.74882"
                           yFract="0.64087694"
                           z3="7.88047"
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                           xFract="0.64813297"
                           y3="1.27736"
                           yFract="0.14239976"
                           z3="7.90255"
                           zFract="0.34900397"/>
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                           xFract="0.14721528"
                           y3="7.97227"
                           yFract="0.88874657"
                           z3="8.0034"
                           zFract="0.34643276"/>
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                           xFract="0.64563903"
                           y3="3.54229"
                           yFract="0.39489356"
                           z3="8.03465"
                           zFract="0.34776974"/>
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                           y3="5.74788"
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                           z3="7.97565"
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                           xFract="0.89884201"
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                           yFract="0.14258816"
                           z3="8.08595"
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                           z3="8.12303"
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.87">
                  <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="1.05904"
                           xFract="0.06811169"
                           y3="0.61695"
                           yFract="0.06877742"
                           z3="5.36717"
                           zFract="0.24897362"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3695"
                           xFract="0.07157981"
                           y3="2.83565"
                           yFract="0.31611752"
                           z3="5.52188"
                           zFract="0.24878131"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66395"
                           xFract="0.32084035"
                           y3="0.60027"
                           yFract="0.06691794"
                           z3="5.55011"
                           zFract="0.25011052"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9491"
                           xFract="0.32022039"
                           y3="2.84853"
                           yFract="0.31755338"
                           z3="5.67706"
                           zFract="0.24863301"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2497"
                           xFract="0.14457717"
                           y3="1.31258"
                           yFract="0.14632607"
                           z3="7.54818"
                           zFract="0.34720991"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49998"
                           xFract="0.14230077"
                           y3="3.52997"
                           yFract="0.39352013"
                           z3="7.70498"
                           zFract="0.34729198"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84931"
                           xFract="0.39833561"
                           y3="1.26813"
                           yFract="0.1413708"
                           z3="7.71388"
                           zFract="0.34759562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12545"
                           xFract="0.39642323"
                           y3="3.52398"
                           yFract="0.39285237"
                           z3="7.90356"
                           zFract="0.34908912"/>
                     <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="3.64045"
                           xFract="0.06926735"
                           y3="5.08967"
                           yFract="0.56739508"
                           z3="5.68882"
                           zFract="0.24922066"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25724"
                           xFract="0.57077318"
                           y3="0.61371"
                           yFract="0.06841623"
                           z3="5.72172"
                           zFract="0.25069645"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94038"
                           xFract="0.07011997"
                           y3="7.33714"
                           yFract="0.81794244"
                           z3="5.83662"
                           zFract="0.24868488"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52006"
                           xFract="0.56843506"
                           y3="2.85404"
                           yFract="0.31816763"
                           z3="5.84588"
                           zFract="0.24916506"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21233"
                           xFract="0.31812682"
                           y3="5.08517"
                           yFract="0.56689342"
                           z3="5.85833"
                           zFract="0.24979931"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83678"
                           xFract="0.82083623"
                           y3="0.60087"
                           yFract="0.06698483"
                           z3="5.87958"
                           zFract="0.25071764"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.53313"
                           xFract="0.32017719"
                           y3="7.3474"
                           yFract="0.81908622"
                           z3="5.99914"
                           zFract="0.24884909"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10727"
                           xFract="0.81946776"
                           y3="2.83709"
                           yFract="0.31627805"
                           z3="5.99244"
                           zFract="0.24863819"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84763"
                           xFract="0.14925778"
                           y3="5.75058"
                           yFract="0.64107315"
                           z3="7.87895"
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                           xFract="0.16843459"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           y3="3.75345"
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           y3="4.42622"
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                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61716"
                           yFract="0.06880083"
                           z3="5.3684"
                           zFract="0.24903149"/>
                     <atom elementType="Cu"
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                           y3="2.83951"
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                           z3="5.5215"
                           zFract="0.24875562"/>
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                           y3="0.60175"
                           yFract="0.06708293"
                           z3="5.54867"
                           zFract="0.25003799"/>
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                           y3="2.85003"
                           yFract="0.3177206"
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                           zFract="0.24869375"/>
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                           y3="1.31416"
                           yFract="0.14650221"
                           z3="7.54943"
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                           xFract="0.14228849"
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                           yFract="0.39367286"
                           z3="7.70592"
                           zFract="0.34733211"/>
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                           xFract="0.39835003"
                           y3="1.26935"
                           yFract="0.1415068"
                           z3="7.71323"
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                           y3="3.52575"
                           yFract="0.39304968"
                           z3="7.90312"
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                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           zFract="0.15000404"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="3.96452"
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                           xFract="0.49343285"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.49343384"
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                           y3="5.09132"
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                           z3="5.68822"
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                           xFract="0.57060401"
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                           yFract="0.81798146"
                           z3="5.83656"
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                           yFract="0.31832259"
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                           z3="5.88095"
                           zFract="0.25077995"/>
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                           y3="7.34816"
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                           z3="5.9976"
                           zFract="0.24877792"/>
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                           y3="2.83825"
                           yFract="0.31640736"
                           z3="5.99319"
                           zFract="0.24866757"/>
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                           y3="5.75202"
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                           z3="7.87819"
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                           xFract="0.64811744"
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                           yFract="0.14289473"
                           z3="7.90595"
                           zFract="0.34914997"/>
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                           xFract="0.14721828"
                           y3="7.97521"
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                           z3="8.00205"
                           zFract="0.34635923"/>
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                           xFract="0.64537857"
                           y3="3.54705"
                           yFract="0.3954242"
                           z3="8.03319"
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                           z3="7.97545"
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                           yFract="0.89150235"
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                           yFract="0.39448331"
                           z3="8.12464"
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                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.89">
                  <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="1.05888"
                           xFract="0.06807345"
                           y3="0.61736"
                           yFract="0.06882313"
                           z3="5.36957"
                           zFract="0.24908656"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37041"
                           xFract="0.07124851"
                           y3="2.8432"
                           yFract="0.31695919"
                           z3="5.52113"
                           zFract="0.24873071"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66541"
                           xFract="0.320821"
                           y3="0.60316"
                           yFract="0.06724012"
                           z3="5.54729"
                           zFract="0.24996852"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94842"
                           xFract="0.31999085"
                           y3="2.85148"
                           yFract="0.31788224"
                           z3="5.67964"
                           zFract="0.24875169"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25362"
                           xFract="0.14478395"
                           y3="1.31568"
                           yFract="0.14667166"
                           z3="7.55062"
                           zFract="0.34730846"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50127"
                           xFract="0.14227664"
                           y3="3.53265"
                           yFract="0.39381889"
                           z3="7.70682"
                           zFract="0.34737053"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85097"
                           xFract="0.39836336"
                           y3="1.27052"
                           yFract="0.14163724"
                           z3="7.71262"
                           zFract="0.34752743"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12303"
                           xFract="0.39599772"
                           y3="3.52743"
                           yFract="0.39323697"
                           z3="7.9027"
                           zFract="0.34904979"/>
                     <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="3.64103"
                           xFract="0.06914405"
                           y3="5.0929"
                           yFract="0.56775515"
                           z3="5.68764"
                           zFract="0.24915796"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25646"
                           xFract="0.57044289"
                           y3="0.6183"
                           yFract="0.06892792"
                           z3="5.72232"
                           zFract="0.25071932"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9406"
                           xFract="0.07010292"
                           y3="7.33783"
                           yFract="0.81801936"
                           z3="5.8365"
                           zFract="0.24867744"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52142"
                           xFract="0.56841548"
                           y3="2.85676"
                           yFract="0.31847085"
                           z3="5.8470"
                           zFract="0.2492094"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21445"
                           xFract="0.31827511"
                           y3="5.08619"
                           yFract="0.56700713"
                           z3="5.86113"
                           zFract="0.24992351"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83913"
                           xFract="0.82114058"
                           y3="0.59948"
                           yFract="0.06682987"
                           z3="5.88227"
                           zFract="0.25084001"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5313"
                           xFract="0.3199181"
                           y3="7.34888"
                           yFract="0.81925121"
                           z3="5.99612"
                           zFract="0.24870951"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11001"
                           xFract="0.81960657"
                           y3="2.83936"
                           yFract="0.31653111"
                           z3="5.9939"
                           zFract="0.24869533"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85217"
                           xFract="0.14954059"
                           y3="5.75339"
                           yFract="0.64138641"
                           z3="7.87746"
                           zFract="0.34780922"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44123"
                           xFract="0.64801773"
                           y3="1.2837"
                           yFract="0.14310654"
                           z3="7.90813"
                           zFract="0.34924941"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10555"
                           xFract="0.14720123"
                           y3="7.97731"
                           yFract="0.88930842"
                           z3="8.0029"
                           zFract="0.34639283"/>
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                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.91">
                  <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="1.06077"
                           xFract="0.06805901"
                           y3="0.62091"
                           yFract="0.06921888"
                           z3="5.3730"
                           zFract="0.2492369"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36992"
                           xFract="0.07090461"
                           y3="2.84854"
                           yFract="0.31755449"
                           z3="5.52425"
                           zFract="0.24887032"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66436"
                           xFract="0.32044462"
                           y3="0.60811"
                           yFract="0.06779194"
                           z3="5.54359"
                           zFract="0.24978883"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94797"
                           xFract="0.31968968"
                           y3="2.85612"
                           yFract="0.31839951"
                           z3="5.67991"
                           zFract="0.24875797"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25886"
                           xFract="0.14499727"
                           y3="1.32096"
                           yFract="0.14726027"
                           z3="7.55265"
                           zFract="0.34738024"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50187"
                           xFract="0.14197535"
                           y3="3.53912"
                           yFract="0.39454017"
                           z3="7.70654"
                           zFract="0.3473448"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85175"
                           xFract="0.39841377"
                           y3="1.27097"
                           yFract="0.1416874"
                           z3="7.71016"
                           zFract="0.34740844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12179"
                           xFract="0.39566128"
                           y3="3.53133"
                           yFract="0.39367174"
                           z3="7.90135"
                           zFract="0.34898321"/>
                     <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="3.6431"
                           xFract="0.06913091"
                           y3="5.09674"
                           yFract="0.56818324"
                           z3="5.68644"
                           zFract="0.24908899"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25657"
                           xFract="0.57026305"
                           y3="0.62173"
                           yFract="0.0693103"
                           z3="5.72235"
                           zFract="0.25071469"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94061"
                           xFract="0.07005391"
                           y3="7.33873"
                           yFract="0.81811969"
                           z3="5.83899"
                           zFract="0.24879331"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52324"
                           xFract="0.56843759"
                           y3="2.85953"
                           yFract="0.31877965"
                           z3="5.84897"
                           zFract="0.24929241"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2165"
                           xFract="0.31837831"
                           y3="5.0879"
                           yFract="0.56719776"
                           z3="5.85993"
                           zFract="0.24985816"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.84024"
                           xFract="0.8210202"
                           y3="0.60358"
                           yFract="0.06728694"
                           z3="5.88399"
                           zFract="0.25091105"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52832"
                           xFract="0.31953897"
                           y3="7.35052"
                           yFract="0.81943404"
                           z3="5.99426"
                           zFract="0.24862767"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11278"
                           xFract="0.81980491"
                           y3="2.84061"
                           yFract="0.31667046"
                           z3="5.99699"
                           zFract="0.24883094"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85325"
                           xFract="0.14930958"
                           y3="5.75943"
                           yFract="0.64205974"
                           z3="7.88061"
                           zFract="0.34794454"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43995"
                           xFract="0.64762634"
                           y3="1.28852"
                           yFract="0.14364387"
                           z3="7.91216"
                           zFract="0.34943507"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10585"
                           xFract="0.14697367"
                           y3="7.98193"
                           yFract="0.88982346"
                           z3="8.00558"
                           zFract="0.34651061"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71211"
                           xFract="0.64480945"
                           y3="3.55373"
                           yFract="0.39616889"
                           z3="8.03241"
                           zFract="0.34765082"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40856"
                           xFract="0.39646681"
                           y3="5.75674"
                           yFract="0.64175986"
                           z3="7.97105"
                           zFract="0.34483986"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03627"
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.93">
                  <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="1.06187"
                           xFract="0.06802263"
                           y3="0.62348"
                           yFract="0.06950539"
                           z3="5.37362"
                           zFract="0.24925866"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36987"
                           xFract="0.07088978"
                           y3="2.84872"
                           yFract="0.31757456"
                           z3="5.52522"
                           zFract="0.2489159"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66287"
                           xFract="0.32021618"
                           y3="0.60963"
                           yFract="0.06796139"
                           z3="5.54343"
                           zFract="0.24978305"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94854"
                           xFract="0.3196626"
                           y3="2.8576"
                           yFract="0.3185645"
                           z3="5.67844"
                           zFract="0.24868454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25966"
                           xFract="0.14499852"
                           y3="1.32233"
                           yFract="0.147413"
                           z3="7.55354"
                           zFract="0.3474176"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5030"
                           xFract="0.14185191"
                           y3="3.54331"
                           yFract="0.39500727"
                           z3="7.70651"
                           zFract="0.34733312"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85152"
                           xFract="0.3983671"
                           y3="1.27141"
                           yFract="0.14173645"
                           z3="7.70861"
                           zFract="0.34733529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12188"
                           xFract="0.39554615"
                           y3="3.53356"
                           yFract="0.39392034"
                           z3="7.90111"
                           zFract="0.34896791"/>
                     <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="3.64423"
                           xFract="0.06913519"
                           y3="5.09863"
                           yFract="0.56839393"
                           z3="5.6867"
                           zFract="0.24909483"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25743"
                           xFract="0.57030065"
                           y3="0.62255"
                           yFract="0.06940171"
                           z3="5.72161"
                           zFract="0.25067595"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94032"
                           xFract="0.0698976"
                           y3="7.34104"
                           yFract="0.81837721"
                           z3="5.8405"
                           zFract="0.24886148"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52377"
                           xFract="0.56845773"
                           y3="2.86009"
                           yFract="0.31884208"
                           z3="5.8490"
                           zFract="0.24929136"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21579"
                           xFract="0.31824193"
                           y3="5.08912"
                           yFract="0.56733376"
                           z3="5.85855"
                           zFract="0.2497931"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83989"
                           xFract="0.82079089"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.88513"
                           zFract="0.25095994"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52775"
                           xFract="0.31936948"
                           y3="7.35258"
                           yFract="0.81966369"
                           z3="5.99465"
                           zFract="0.24864426"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11256"
                           xFract="0.81971756"
                           y3="2.8418"
                           yFract="0.31680312"
                           z3="5.99749"
                           zFract="0.24885316"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85321"
                           xFract="0.14917855"
                           y3="5.76172"
                           yFract="0.64231503"
                           z3="7.88211"
                           zFract="0.34801155"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44026"
                           xFract="0.64754691"
                           y3="1.29049"
                           yFract="0.14386349"
                           z3="7.91254"
                           zFract="0.3494488"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10621"
                           xFract="0.14687964"
                           y3="7.98425"
                           yFract="0.89008209"
                           z3="8.00678"
                           zFract="0.34656228"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71138"
                           xFract="0.64472279"
                           y3="3.55402"
                           yFract="0.39620122"
                           z3="8.03339"
                           zFract="0.34769865"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40856"
                           xFract="0.39635796"
                           y3="5.7587"
                           yFract="0.64197836"
                           z3="7.97082"
                           zFract="0.34482575"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03585"
                           xFract="0.89825571"
                           y3="1.29396"
                           yFract="0.14425032"
                           z3="8.09493"
                           zFract="0.35055301"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67161"
                           xFract="0.39395768"
                           y3="8.00055"
                           yFract="0.89189921"
                           z3="8.22563"
                           zFract="0.34945125"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29383"
                           xFract="0.89483112"
                           y3="3.54543"
                           yFract="0.39524361"
                           z3="8.12751"
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.95">
                  <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="1.06218"
                           xFract="0.0678388"
                           y3="0.62733"
                           yFract="0.06993458"
                           z3="5.37275"
                           zFract="0.24921032"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37039"
                           xFract="0.07105777"
                           y3="2.8466"
                           yFract="0.31733822"
                           z3="5.52528"
                           zFract="0.24892076"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66112"
                           xFract="0.3200448"
                           y3="0.60967"
                           yFract="0.06796585"
                           z3="5.5452"
                           zFract="0.24987149"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95001"
                           xFract="0.31980913"
                           y3="2.85752"
                           yFract="0.31855558"
                           z3="5.67511"
                           zFract="0.24852343"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25736"
                           xFract="0.14476509"
                           y3="1.32253"
                           yFract="0.1474353"
                           z3="7.5555"
                           zFract="0.34751632"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50543"
                           xFract="0.14179804"
                           y3="3.54851"
                           yFract="0.39558696"
                           z3="7.70633"
                           zFract="0.34730894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85053"
                           xFract="0.39816145"
                           y3="1.27339"
                           yFract="0.14195718"
                           z3="7.70655"
                           zFract="0.34723771"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12286"
                           xFract="0.39548872"
                           y3="3.5363"
                           yFract="0.3942258"
                           z3="7.90119"
                           zFract="0.34896428"/>
                     <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="3.64484"
                           xFract="0.06908809"
                           y3="5.10054"
                           yFract="0.56860686"
                           z3="5.68803"
                           zFract="0.24915259"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2587"
                           xFract="0.5704484"
                           y3="0.6221"
                           yFract="0.06935154"
                           z3="5.71948"
                           zFract="0.25057261"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93976"
                           xFract="0.06951694"
                           y3="7.34692"
                           yFract="0.81903271"
                           z3="5.84206"
                           zFract="0.24892683"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52319"
                           xFract="0.56837501"
                           y3="2.86057"
                           yFract="0.31889559"
                           z3="5.84772"
                           zFract="0.24923188"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21293"
                           xFract="0.31782831"
                           y3="5.09159"
                           yFract="0.56760912"
                           z3="5.85691"
                           zFract="0.24971991"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83872"
                           xFract="0.82038792"
                           y3="0.61232"
                           yFract="0.06826127"
                           z3="5.88597"
                           zFract="0.2509942"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52827"
                           xFract="0.31922539"
                           y3="7.35608"
                           yFract="0.82005387"
                           z3="5.99664"
                           zFract="0.24873074"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.11026"
                           xFract="0.81935086"
                           y3="2.8444"
                           yFract="0.31709297"
                           z3="5.99704"
                           zFract="0.24883424"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85255"
                           xFract="0.14899924"
                           y3="5.7638"
                           yFract="0.64254691"
                           z3="7.88352"
                           zFract="0.34807647"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44122"
                           xFract="0.64754197"
                           y3="1.29225"
                           yFract="0.14405969"
                           z3="7.9107"
                           zFract="0.34935634"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10727"
                           xFract="0.14681773"
                           y3="7.98721"
                           yFract="0.89041207"
                           z3="8.00891"
                           zFract="0.3466547"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71175"
                           xFract="0.64482574"
                           y3="3.55281"
                           yFract="0.39606633"
                           z3="8.03529"
                           zFract="0.34778919"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40698"
                           xFract="0.39608196"
                           y3="5.76092"
                           yFract="0.64222585"
                           z3="7.97241"
                           zFract="0.34490156"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03496"
                           xFract="0.89828629"
                           y3="1.29186"
                           yFract="0.14401621"
                           z3="8.09779"
                           zFract="0.35069394"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67152"
                           xFract="0.39380515"
                           y3="8.00314"
                           yFract="0.89218795"
                           z3="8.2214"
                           zFract="0.34924774"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29522"
                           xFract="0.89485498"
                           y3="3.54742"
                           yFract="0.39546545"
                           z3="8.12615"
                           zFract="0.34462757"/>
                     <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"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.97">
                  <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="1.05949"
                           xFract="0.06741051"
                           y3="0.63036"
                           yFract="0.07027237"
                           z3="5.37205"
                           zFract="0.24918002"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37217"
                           xFract="0.07122539"
                           y3="2.84668"
                           yFract="0.31734714"
                           z3="5.52474"
                           zFract="0.24889003"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66264"
                           xFract="0.32024226"
                           y3="0.60876"
                           yFract="0.0678644"
                           z3="5.54636"
                           zFract="0.24992331"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9502"
                           xFract="0.31991246"
                           y3="2.85599"
                           yFract="0.31838502"
                           z3="5.67394"
                           zFract="0.24847027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25372"
                           xFract="0.14432604"
                           y3="1.3241"
                           yFract="0.14761032"
                           z3="7.55944"
                           zFract="0.34770997"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50647"
                           xFract="0.14183749"
                           y3="3.54961"
                           yFract="0.39570959"
                           z3="7.7042"
                           zFract="0.34720367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84997"
                           xFract="0.39781522"
                           y3="1.27865"
                           yFract="0.14254357"
                           z3="7.70493"
                           zFract="0.34715416"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12414"
                           xFract="0.39551139"
                           y3="3.53812"
                           yFract="0.39442869"
                           z3="7.90044"
                           zFract="0.34892218"/>
                     <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="3.64292"
                           xFract="0.06885585"
                           y3="5.10138"
                           yFract="0.5687005"
                           z3="5.68899"
                           zFract="0.24920199"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25738"
                           xFract="0.57037023"
                           y3="0.62121"
                           yFract="0.06925233"
                           z3="5.71693"
                           zFract="0.25045767"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94034"
                           xFract="0.06921039"
                           y3="7.35345"
                           yFract="0.81976068"
                           z3="5.84171"
                           zFract="0.24889775"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51974"
                           xFract="0.56785493"
                           y3="2.86393"
                           yFract="0.31927016"
                           z3="5.84655"
                           zFract="0.24918106"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21044"
                           xFract="0.31735383"
                           y3="5.0958"
                           yFract="0.56807845"
                           z3="5.85893"
                           zFract="0.2498153"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83844"
                           xFract="0.82021592"
                           y3="0.61493"
                           yFract="0.06855223"
                           z3="5.88358"
                           zFract="0.25087796"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52798"
                           xFract="0.31912128"
                           y3="7.35745"
                           yFract="0.82020659"
                           z3="5.99782"
                           zFract="0.24878493"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10813"
                           xFract="0.81894283"
                           y3="2.84804"
                           yFract="0.31749875"
                           z3="5.9977"
                           zFract="0.24886543"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85192"
                           xFract="0.14870456"
                           y3="5.76801"
                           yFract="0.64301624"
                           z3="7.88399"
                           zFract="0.34809341"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44035"
                           xFract="0.6473246"
                           y3="1.29465"
                           yFract="0.14432724"
                           z3="7.90799"
                           zFract="0.34922706"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10961"
                           xFract="0.14690399"
                           y3="7.98973"
                           yFract="0.890693"
                           z3="8.01355"
                           zFract="0.34686252"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71496"
                           xFract="0.64507995"
                           y3="3.55382"
                           yFract="0.39617892"
                           z3="8.03521"
                           zFract="0.34777447"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40562"
                           xFract="0.39588774"
                           y3="5.76205"
                           yFract="0.64235182"
                           z3="7.97435"
                           zFract="0.34499507"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03493"
                           xFract="0.89826784"
                           y3="1.29214"
                           yFract="0.14404743"
                           z3="8.10057"
                           zFract="0.35082463"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6724"
                           xFract="0.39379193"
                           y3="8.00491"
                           yFract="0.89238527"
                           z3="8.22037"
                           zFract="0.34919368"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29594"
                           xFract="0.8949379"
                           y3="3.54718"
                           yFract="0.3954387"
                           z3="8.12588"
                           zFract="0.34461316"/>
                     <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"/>
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="0.60894"
                           yFract="0.06788447"
                           z3="5.54625"
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                           yFract="0.31838836"
                           z3="5.67459"
                           zFract="0.24850245"/>
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                           x3="2.25379"
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                     <bond atomRefs2="a40 a48" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
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                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.99">
                  <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="1.05747"
                           xFract="0.06717027"
                           y3="0.63117"
                           yFract="0.07036267"
                           z3="5.37328"
                           zFract="0.24924249"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37403"
                           xFract="0.07131967"
                           y3="2.84822"
                           yFract="0.31751882"
                           z3="5.52507"
                           zFract="0.24889765"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6645"
                           xFract="0.32039207"
                           y3="0.6093"
                           yFract="0.0679246"
                           z3="5.54602"
                           zFract="0.24990101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94857"
                           xFract="0.31975101"
                           y3="2.85606"
                           yFract="0.31839282"
                           z3="5.67591"
                           zFract="0.24856774"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25393"
                           xFract="0.14416476"
                           y3="1.32737"
                           yFract="0.14797486"
                           z3="7.56092"
                           zFract="0.34777368"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50409"
                           xFract="0.1417668"
                           y3="3.54674"
                           yFract="0.39538964"
                           z3="7.70051"
                           zFract="0.34704135"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8503"
                           xFract="0.39762833"
                           y3="1.28259"
                           yFract="0.1429828"
                           z3="7.70407"
                           zFract="0.34710608"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12525"
                           xFract="0.39559092"
                           y3="3.53862"
                           yFract="0.39448443"
                           z3="7.89911"
                           zFract="0.34885543"/>
                     <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="3.64079"
                           xFract="0.06865773"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.68888"
                           zFract="0.24920319"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2549"
                           xFract="0.57011551"
                           y3="0.62148"
                           yFract="0.06928243"
                           z3="5.71616"
                           zFract="0.25042807"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9422"
                           xFract="0.06933299"
                           y3="7.35448"
                           yFract="0.8198755"
                           z3="5.84031"
                           zFract="0.24882465"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51571"
                           xFract="0.56724935"
                           y3="2.86782"
                           yFract="0.31970382"
                           z3="5.84694"
                           zFract="0.24920458"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20958"
                           xFract="0.31709411"
                           y3="5.09898"
                           yFract="0.56843295"
                           z3="5.86276"
                           zFract="0.24999306"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83862"
                           xFract="0.8202472"
                           y3="0.61468"
                           yFract="0.06852437"
                           z3="5.88002"
                           zFract="0.25071001"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52579"
                           xFract="0.3189801"
                           y3="7.35618"
                           yFract="0.82006501"
                           z3="5.99725"
                           zFract="0.24876649"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.1079"
                           xFract="0.81882119"
                           y3="2.84983"
                           yFract="0.3176983"
                           z3="5.99933"
                           zFract="0.24893996"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85147"
                           xFract="0.14835842"
                           y3="5.77346"
                           yFract="0.6436238"
                           z3="7.88377"
                           zFract="0.34807524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43874"
                           xFract="0.64700737"
                           y3="1.29756"
                           yFract="0.14465165"
                           z3="7.9065"
                           zFract="0.34915659"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11162"
                           xFract="0.14710106"
                           y3="7.98968"
                           yFract="0.89068743"
                           z3="8.01716"
                           zFract="0.34702701"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71783"
                           xFract="0.64523521"
                           y3="3.55602"
                           yFract="0.39642418"
                           z3="8.03397"
                           zFract="0.34770405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40539"
                           xFract="0.39585607"
                           y3="5.76222"
                           yFract="0.64237077"
                           z3="7.97566"
                           zFract="0.34505722"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.0341"
                           xFract="0.89793828"
                           y3="1.29663"
                           yFract="0.14454797"
                           z3="8.10154"
                           zFract="0.35086526"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67429"
                           xFract="0.39397073"
                           y3="8.00498"
                           yFract="0.89239307"
                           z3="8.22257"
                           zFract="0.34929184"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29613"
                           xFract="0.89499681"
                           y3="3.54645"
                           yFract="0.39535731"
                           z3="8.12711"
                           zFract="0.34467183"/>
                     <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"
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           yFract="0.31742852"
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                           y3="0.60902"
                           yFract="0.06789339"
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                           yFract="0.31838947"
                           z3="5.67488"
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                           y3="1.32566"
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                           yFract="0.39555686"
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                           yFract="0.14275315"
                           z3="7.70452"
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                     <bond atomRefs2="a35 a43" 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 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
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                     <bond atomRefs2="a38 a46" order="S"/>
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                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.101">
                  <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="1.05956"
                           xFract="0.06742727"
                           y3="0.63018"
                           yFract="0.0702523"
                           z3="5.37457"
                           zFract="0.24929893"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37237"
                           xFract="0.07121585"
                           y3="2.8472"
                           yFract="0.31740511"
                           z3="5.52425"
                           zFract="0.24886548"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66211"
                           xFract="0.3201927"
                           y3="0.60873"
                           yFract="0.06786106"
                           z3="5.54613"
                           zFract="0.24991405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94882"
                           xFract="0.31966245"
                           y3="2.85809"
                           yFract="0.31861912"
                           z3="5.67538"
                           zFract="0.24853864"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25551"
                           xFract="0.14444076"
                           y3="1.32515"
                           yFract="0.14772737"
                           z3="7.55948"
                           zFract="0.34770494"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50385"
                           xFract="0.14166974"
                           y3="3.54807"
                           yFract="0.39553791"
                           z3="7.7013"
                           zFract="0.34707707"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85029"
                           xFract="0.39775342"
                           y3="1.28032"
                           yFract="0.14272974"
                           z3="7.70545"
                           zFract="0.34717497"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12373"
                           xFract="0.39541178"
                           y3="3.5392"
                           yFract="0.39454909"
                           z3="7.90038"
                           zFract="0.34891873"/>
                     <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="3.64216"
                           xFract="0.06876517"
                           y3="5.10169"
                           yFract="0.56873506"
                           z3="5.68867"
                           zFract="0.24918858"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25613"
                           xFract="0.57021164"
                           y3="0.62189"
                           yFract="0.06932813"
                           z3="5.71697"
                           zFract="0.25046203"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94155"
                           xFract="0.06943009"
                           y3="7.3516"
                           yFract="0.81955444"
                           z3="5.84131"
                           zFract="0.24887849"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51765"
                           xFract="0.56751907"
                           y3="2.86634"
                           yFract="0.31953883"
                           z3="5.84698"
                           zFract="0.24920334"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20974"
                           xFract="0.31721897"
                           y3="5.09701"
                           yFract="0.56821334"
                           z3="5.86096"
                           zFract="0.24991102"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83767"
                           xFract="0.82017536"
                           y3="0.61432"
                           yFract="0.06848423"
                           z3="5.88236"
                           zFract="0.25082368"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52648"
                           xFract="0.31900738"
                           y3="7.35689"
                           yFract="0.82014417"
                           z3="5.99787"
                           zFract="0.24879255"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10821"
                           xFract="0.81896389"
                           y3="2.8478"
                           yFract="0.317472"
                           z3="5.99835"
                           zFract="0.24889624"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.85044"
                           xFract="0.14837214"
                           y3="5.77142"
                           yFract="0.64339639"
                           z3="7.88444"
                           zFract="0.34811321"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44028"
                           xFract="0.64719066"
                           y3="1.29694"
                           yFract="0.14458253"
                           z3="7.90714"
                           zFract="0.34918336"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.11083"
                           xFract="0.14701193"
                           y3="7.98991"
                           yFract="0.89071307"
                           z3="8.0156"
                           zFract="0.34695535"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71558"
                           xFract="0.64507325"
                           y3="3.55502"
                           yFract="0.3963127"
                           z3="8.03452"
                           zFract="0.34773814"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40556"
                           xFract="0.3958614"
                           y3="5.76242"
                           yFract="0.64239307"
                           z3="7.97628"
                           zFract="0.34508563"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03333"
                           xFract="0.89789716"
                           y3="1.29603"
                           yFract="0.14448108"
                           z3="8.1002"
                           zFract="0.35080531"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67338"
                           xFract="0.39386111"
                           y3="8.00537"
                           yFract="0.89243655"
                           z3="8.22195"
                           zFract="0.34926458"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29589"
                           xFract="0.89489975"
                           y3="3.54778"
                           yFract="0.39550558"
                           z3="8.12756"
                           zFract="0.34469152"/>
                     <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="8.83519"
                           xFract="0.57129563"
                           y3="5.09181"
                           yFract="0.56763364"
                           z3="6.00196"
                           zFract="0.24899203"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10165"
                           xFract="0.56814655"
                           y3="7.35308"
                           yFract="0.81971943"
                           z3="6.15386"
                           zFract="0.24872309"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4150"
                           xFract="0.81877537"
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.16843362"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.62964"
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                           z3="5.37646"
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                           y3="2.84698"
                           yFract="0.31738058"
                           z3="5.52363"
                           zFract="0.24883855"/>
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                           y3="0.60846"
                           yFract="0.06783096"
                           z3="5.54606"
                           zFract="0.24991515"/>
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                           x3="4.94824"
                           xFract="0.31949477"
                           y3="2.8601"
                           yFract="0.3188432"
                           z3="5.67586"
                           zFract="0.24855959"/>
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                           x3="2.25714"
                           xFract="0.14462665"
                           y3="1.32464"
                           yFract="0.14767052"
                           z3="7.55883"
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                           xFract="0.14153902"
                           y3="3.5479"
                           yFract="0.39551896"
                           z3="7.7002"
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                           x3="4.85044"
                           xFract="0.39777958"
                           y3="1.28011"
                           yFract="0.14270633"
                           z3="7.70635"
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                           xFract="0.39527731"
                           y3="3.54002"
                           yFract="0.3946405"
                           z3="7.90093"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a34 a42" order="S"/>
                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a35 a43" order="S"/>
                     <bond atomRefs2="a35 a41" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a36 a42" order="S"/>
                     <bond atomRefs2="a36 a37" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a57" order="S"/>
                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.103">
                  <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="1.06043"
                           xFract="0.06763965"
                           y3="0.62787"
                           yFract="0.06999478"
                           z3="5.37603"
                           zFract="0.24936912"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36965"
                           xFract="0.07095237"
                           y3="2.84721"
                           yFract="0.31740622"
                           z3="5.52273"
                           zFract="0.24880165"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66119"
                           xFract="0.32011654"
                           y3="0.6085"
                           yFract="0.06783542"
                           z3="5.54583"
                           zFract="0.24990294"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94803"
                           xFract="0.31948835"
                           y3="2.85985"
                           yFract="0.31881533"
                           z3="5.67569"
                           zFract="0.24855259"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25704"
                           xFract="0.14468806"
                           y3="1.32336"
                           yFract="0.14752783"
                           z3="7.55905"
                           zFract="0.34768324"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50234"
                           xFract="0.14150434"
                           y3="3.54842"
                           yFract="0.39557693"
                           z3="7.70054"
                           zFract="0.34704501"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85093"
                           xFract="0.39787415"
                           y3="1.27926"
                           yFract="0.14261157"
                           z3="7.70687"
                           zFract="0.34724184"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12056"
                           xFract="0.39500817"
                           y3="3.54095"
                           yFract="0.39474418"
                           z3="7.9028"
                           zFract="0.34903906"/>
                     <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="3.64225"
                           xFract="0.06873555"
                           y3="5.10238"
                           yFract="0.56881198"
                           z3="5.68782"
                           zFract="0.24914709"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2553"
                           xFract="0.57005977"
                           y3="0.62318"
                           yFract="0.06947194"
                           z3="5.71813"
                           zFract="0.25051696"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.94054"
                           xFract="0.06948406"
                           y3="7.34887"
                           yFract="0.8192501"
                           z3="5.84269"
                           zFract="0.24895103"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51883"
                           xFract="0.56764535"
                           y3="2.86612"
                           yFract="0.31951431"
                           z3="5.84713"
                           zFract="0.24920737"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21106"
                           xFract="0.31741154"
                           y3="5.09584"
                           yFract="0.56808291"
                           z3="5.86134"
                           zFract="0.24992708"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83728"
                           xFract="0.82024873"
                           y3="0.61232"
                           yFract="0.06826127"
                           z3="5.8838"
                           zFract="0.25089604"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52674"
                           xFract="0.3190625"
                           y3="7.35635"
                           yFract="0.82008397"
                           z3="5.99894"
                           zFract="0.24884315"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10842"
                           xFract="0.81911913"
                           y3="2.84537"
                           yFract="0.3172011"
                           z3="5.99805"
                           zFract="0.24888555"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84787"
                           xFract="0.14816313"
                           y3="5.77071"
                           yFract="0.64331724"
                           z3="7.88663"
                           zFract="0.34822507"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44087"
                           xFract="0.64718439"
                           y3="1.29808"
                           yFract="0.14470962"
                           z3="7.90762"
                           zFract="0.34920239"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10907"
                           xFract="0.14684568"
                           y3="7.98984"
                           yFract="0.89070527"
                           z3="8.01419"
                           zFract="0.34689407"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71308"
                           xFract="0.64475551"
                           y3="3.55639"
                           yFract="0.39646542"
                           z3="8.03303"
                           zFract="0.34767281"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4056"
                           xFract="0.39584194"
                           y3="5.76284"
                           yFract="0.64243989"
                           z3="7.97682"
                           zFract="0.34511027"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03239"
                           xFract="0.89774244"
                           y3="1.29718"
                           yFract="0.14460929"
                           z3="8.09864"
                           zFract="0.35073254"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67285"
                           xFract="0.39377767"
                           y3="8.00595"
                           yFract="0.8925012"
                           z3="8.22221"
                           zFract="0.3492774"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29457"
                           xFract="0.89476493"
                           y3="3.54791"
                           yFract="0.39552008"
                           z3="8.12787"
                           zFract="0.34470972"/>
                     <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="8.83627"
                           xFract="0.57142779"
                           y3="5.09131"
                           yFract="0.5675779"
                           z3="5.99976"
                           zFract="0.24888601"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10106"
                           xFract="0.56805509"
                           y3="7.3537"
                           yFract="0.81978855"
                           z3="6.15595"
                           zFract="0.2488223"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41432"
                           xFract="0.81866577"
                           y3="5.12675"
                           yFract="0.57152874"
                           z3="6.17381"
                           zFract="0.24959422"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6884"
                           xFract="0.81842454"
                           y3="7.34892"
                           yFract="0.81925567"
                           z3="6.32157"
                           zFract="0.2491734"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98676"
                           xFract="0.64601327"
                           y3="5.75087"
                           yFract="0.64110548"
                           z3="8.18708"
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.104">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.62672"
                           yFract="0.06986658"
                           z3="5.37576"
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                           xFract="0.07081451"
                           y3="2.84736"
                           yFract="0.31742295"
                           z3="5.52215"
                           zFract="0.24877792"/>
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                           xFract="0.32014387"
                           y3="0.60853"
                           yFract="0.06783876"
                           z3="5.54568"
                           zFract="0.24989495"/>
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                           x3="4.94789"
                           xFract="0.3194837"
                           y3="2.85969"
                           yFract="0.31879749"
                           z3="5.67557"
                           zFract="0.24854761"/>
                     <atom elementType="Cu"
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                           x3="2.25697"
                           xFract="0.14472739"
                           y3="1.32253"
                           yFract="0.1474353"
                           z3="7.5592"
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                           x3="3.5023"
                           xFract="0.14148215"
                           y3="3.54875"
                           yFract="0.39561372"
                           z3="7.70077"
                           zFract="0.34705542"/>
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                           x3="4.85125"
                           xFract="0.39793507"
                           y3="1.27872"
                           yFract="0.14255137"
                           z3="7.70721"
                           zFract="0.34725785"/>
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                           x3="6.11909"
                           xFract="0.39483276"
                           y3="3.54155"
                           yFract="0.39481106"
                           z3="7.90402"
                           zFract="0.34909982"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a36 a44" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a37 a45" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a41" order="S"/>
                     <bond atomRefs2="a37 a57" order="S"/>
                     <bond atomRefs2="a38 a46" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a42" order="S"/>
                     <bond atomRefs2="a39 a45" order="S"/>
                     <bond atomRefs2="a39 a43" order="S"/>
                     <bond atomRefs2="a39 a47" order="S"/>
                     <bond atomRefs2="a39 a58" order="S"/>
                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.105">
                  <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="1.06031"
                           xFract="0.06771968"
                           y3="0.62622"
                           yFract="0.06981084"
                           z3="5.37564"
                           zFract="0.24935383"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36772"
                           xFract="0.07075414"
                           y3="2.84742"
                           yFract="0.31742963"
                           z3="5.52189"
                           zFract="0.24876726"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66162"
                           xFract="0.32015588"
                           y3="0.60854"
                           yFract="0.06783988"
                           z3="5.54562"
                           zFract="0.24989173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94783"
                           xFract="0.31948179"
                           y3="2.85962"
                           yFract="0.31878969"
                           z3="5.67552"
                           zFract="0.24854554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25694"
                           xFract="0.14474503"
                           y3="1.32216"
                           yFract="0.14739405"
                           z3="7.55926"
                           zFract="0.34769543"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50228"
                           xFract="0.14147189"
                           y3="3.5489"
                           yFract="0.39563044"
                           z3="7.70086"
                           zFract="0.34705947"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85139"
                           xFract="0.39796248"
                           y3="1.27847"
                           yFract="0.1425235"
                           z3="7.70735"
                           zFract="0.34726447"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11844"
                           xFract="0.39475549"
                           y3="3.54181"
                           yFract="0.39484005"
                           z3="7.90455"
                           zFract="0.34912625"/>
                     <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="3.6421"
                           xFract="0.06870439"
                           y3="5.10268"
                           yFract="0.56884543"
                           z3="5.68727"
                           zFract="0.24912109"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25458"
                           xFract="0.56995074"
                           y3="0.62389"
                           yFract="0.06955109"
                           z3="5.71884"
                           zFract="0.25055133"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.9393"
                           xFract="0.06938751"
                           y3="7.34845"
                           yFract="0.81920328"
                           z3="5.84374"
                           zFract="0.24900482"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.52008"
                           xFract="0.56780505"
                           y3="2.86542"
                           yFract="0.31943627"
                           z3="5.84704"
                           zFract="0.24920069"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21256"
                           xFract="0.31760263"
                           y3="5.09501"
                           yFract="0.56799038"
                           z3="5.86151"
                           zFract="0.24993215"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.8377"
                           xFract="0.82036929"
                           y3="0.61088"
                           yFract="0.06810074"
                           z3="5.8847"
                           zFract="0.25093967"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52741"
                           xFract="0.31915836"
                           y3="7.35579"
                           yFract="0.82002154"
                           z3="5.99965"
                           zFract="0.24887563"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10844"
                           xFract="0.8191927"
                           y3="2.84408"
                           yFract="0.31705729"
                           z3="5.99788"
                           zFract="0.24887963"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8466"
                           xFract="0.14811867"
                           y3="5.7693"
                           yFract="0.64316005"
                           z3="7.88819"
                           zFract="0.34830464"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.44078"
                           xFract="0.64716125"
                           y3="1.29834"
                           yFract="0.1447386"
                           z3="7.90818"
                           zFract="0.34922862"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10719"
                           xFract="0.14667784"
                           y3="7.98959"
                           yFract="0.8906774"
                           z3="8.01258"
                           zFract="0.346824"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.71141"
                           xFract="0.64452966"
                           y3="3.55755"
                           yFract="0.39659474"
                           z3="8.03173"
                           zFract="0.3476144"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40558"
                           xFract="0.39583279"
                           y3="5.76297"
                           yFract="0.64245438"
                           z3="7.97615"
                           zFract="0.34507852"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03261"
                           xFract="0.89779202"
                           y3="1.29667"
                           yFract="0.14455243"
                           z3="8.09793"
                           zFract="0.35069928"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67229"
                           xFract="0.3937141"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.22198"
                           zFract="0.34926789"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29346"
                           xFract="0.89469817"
                           y3="3.54718"
                           yFract="0.3954387"
                           z3="8.12717"
                           zFract="0.34468114"/>
                     <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="8.83628"
                           xFract="0.57146763"
                           y3="5.09061"
                           yFract="0.56749987"
                           z3="5.99943"
                           zFract="0.2488716"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10071"
                           xFract="0.56795185"
                           y3="7.35495"
                           yFract="0.81992789"
                           z3="6.15642"
                           zFract="0.24884338"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41395"
                           xFract="0.81861334"
                           y3="5.12705"
                           yFract="0.57156219"
                           z3="6.17384"
                           zFract="0.2495962"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6869"
                           xFract="0.81828343"
                           y3="7.34885"
                           yFract="0.81924787"
                           z3="6.32203"
                           zFract="0.24919953"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98643"
                           xFract="0.64594583"
                           y3="5.75151"
                           yFract="0.64117682"
                           z3="8.18915"
                           zFract="0.34769345"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28421"
                           xFract="0.64453763"
                           y3="8.03595"
                           yFract="0.8958456"
                           z3="8.35655"
                           zFract="0.34802626"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56022"
                           xFract="0.89423415"
                           y3="5.76062"
                           yFract="0.64219241"
                           z3="8.37406"
                           zFract="0.34896996"/>
                     <atom elementType="Cu"
                           id="a64"
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                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.106">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06033"
                           xFract="0.06781046"
                           y3="0.62462"
                           yFract="0.06963247"
                           z3="5.37323"
                           zFract="0.24924281"/>
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                           x3="2.36697"
                           xFract="0.07071274"
                           y3="2.84686"
                           yFract="0.31736721"
                           z3="5.52265"
                           zFract="0.2488062"/>
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                           id="a11"
                           x3="3.66168"
                           xFract="0.32008005"
                           y3="0.61001"
                           yFract="0.06800375"
                           z3="5.54556"
                           zFract="0.24988628"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9475"
                           xFract="0.31950598"
                           y3="2.85861"
                           yFract="0.31867709"
                           z3="5.6760"
                           zFract="0.24857081"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25651"
                           xFract="0.14467959"
                           y3="1.32259"
                           yFract="0.14744199"
                           z3="7.55784"
                           zFract="0.347629"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50073"
                           xFract="0.14135593"
                           y3="3.54829"
                           yFract="0.39556244"
                           z3="7.69973"
                           zFract="0.34701168"/>
                     <atom elementType="Cu"
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                           x3="4.85119"
                           xFract="0.39794926"
                           y3="1.27836"
                           yFract="0.14251124"
                           z3="7.70874"
                           zFract="0.34733076"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11689"
                           xFract="0.39464397"
                           y3="3.54112"
                           yFract="0.39476313"
                           z3="7.90603"
                           zFract="0.34920166"/>
                     <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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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
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                     <bond atomRefs2="a39 a57" order="S"/>
                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a57" order="S"/>
                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.107">
                  <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="1.06034"
                           xFract="0.06784141"
                           y3="0.62408"
                           yFract="0.06957227"
                           z3="5.37241"
                           zFract="0.24920502"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36672"
                           xFract="0.07069913"
                           y3="2.84667"
                           yFract="0.31734602"
                           z3="5.52291"
                           zFract="0.24881949"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6617"
                           xFract="0.32005422"
                           y3="0.61051"
                           yFract="0.06805949"
                           z3="5.54554"
                           zFract="0.24988444"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94739"
                           xFract="0.31951478"
                           y3="2.85826"
                           yFract="0.31863807"
                           z3="5.67616"
                           zFract="0.24857926"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25637"
                           xFract="0.14465828"
                           y3="1.32273"
                           yFract="0.14745759"
                           z3="7.55735"
                           zFract="0.34760607"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50021"
                           xFract="0.14131733"
                           y3="3.54808"
                           yFract="0.39553903"
                           z3="7.69934"
                           zFract="0.34699514"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85112"
                           xFract="0.39794471"
                           y3="1.27832"
                           yFract="0.14250678"
                           z3="7.70922"
                           zFract="0.34735366"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11637"
                           xFract="0.39460648"
                           y3="3.54089"
                           yFract="0.39473749"
                           z3="7.90653"
                           zFract="0.34922712"/>
                     <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="3.64226"
                           xFract="0.06877761"
                           y3="5.10164"
                           yFract="0.56872949"
                           z3="5.68721"
                           zFract="0.24911954"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.2550"
                           xFract="0.56998246"
                           y3="0.62405"
                           yFract="0.06956893"
                           z3="5.72014"
                           zFract="0.25061115"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93765"
                           xFract="0.06932797"
                           y3="7.34665"
                           yFract="0.81900261"
                           z3="5.84316"
                           zFract="0.24898524"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51992"
                           xFract="0.56792897"
                           y3="2.86291"
                           yFract="0.31915646"
                           z3="5.84739"
                           zFract="0.24922185"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21238"
                           xFract="0.31764798"
                           y3="5.09388"
                           yFract="0.5678644"
                           z3="5.86249"
                           zFract="0.24998076"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83725"
                           xFract="0.82043408"
                           y3="0.60893"
                           yFract="0.06788336"
                           z3="5.88494"
                           zFract="0.25095554"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52809"
                           xFract="0.31928295"
                           y3="7.35473"
                           yFract="0.81990337"
                           z3="5.9985"
                           zFract="0.24882121"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10794"
                           xFract="0.81922544"
                           y3="2.84262"
                           yFract="0.31689453"
                           z3="5.99755"
                           zFract="0.24886796"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84669"
                           xFract="0.14827064"
                           y3="5.76672"
                           yFract="0.64287243"
                           z3="7.88858"
                           zFract="0.34832708"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43961"
                           xFract="0.64705149"
                           y3="1.29828"
                           yFract="0.14473191"
                           z3="7.90961"
                           zFract="0.34929952"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10434"
                           xFract="0.14656116"
                           y3="7.98673"
                           yFract="0.89035856"
                           z3="8.00974"
                           zFract="0.34670309"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70932"
                           xFract="0.64429098"
                           y3="3.55821"
                           yFract="0.39666832"
                           z3="8.03131"
                           zFract="0.34759953"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40369"
                           xFract="0.39560955"
                           y3="5.7637"
                           yFract="0.64253576"
                           z3="7.97489"
                           zFract="0.34502335"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03234"
                           xFract="0.89784422"
                           y3="1.29526"
                           yFract="0.14439524"
                           z3="8.0978"
                           zFract="0.35069629"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.67025"
                           xFract="0.39352357"
                           y3="8.0060"
                           yFract="0.89250678"
                           z3="8.2214"
                           zFract="0.34924663"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2912"
                           xFract="0.89457412"
                           y3="3.54548"
                           yFract="0.39524918"
                           z3="8.12514"
                           zFract="0.34459479"/>
                     <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="8.83763"
                           xFract="0.57159036"
                           y3="5.09075"
                           yFract="0.56751547"
                           z3="6.00073"
                           zFract="0.24892876"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10046"
                           xFract="0.5678877"
                           y3="7.35567"
                           yFract="0.82000816"
                           z3="6.1562"
                           zFract="0.24883253"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.4116"
                           xFract="0.81837341"
                           y3="5.12728"
                           yFract="0.57158783"
                           z3="6.17407"
                           zFract="0.24961344"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68497"
                           xFract="0.81804467"
                           y3="7.34979"
                           yFract="0.81935266"
                           z3="6.32158"
                           zFract="0.24918232"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98544"
                           xFract="0.64588567"
                           y3="5.75087"
                           yFract="0.64110548"
                           z3="8.19079"
                           zFract="0.3477747"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28453"
                           xFract="0.6446302"
                           y3="8.03484"
                           yFract="0.89572185"
                           z3="8.35786"
                           zFract="0.34808896"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55959"
                           xFract="0.89416381"
                           y3="5.76079"
                           yFract="0.64221136"
                           z3="8.37223"
                           zFract="0.34888521"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8516"
                           xFract="0.89252049"
                           y3="8.03942"
                           yFract="0.89623243"
                           z3="8.5135"
                           zFract="0.34801236"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.49689"
                           xFract="0.28986962"
                           y3="2.60791"
                           yFract="0.29072912"
                           z3="9.97176"
                           zFract="0.45283307"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.28427"
                           xFract="0.11450704"
                           y3="0.17353"
                           yFract="0.01934508"
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                  <formula concise="Cu64I7">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.49343384"
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                           y3="0.62299"
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                           y3="2.84629"
                           yFract="0.31730366"
                           z3="5.52343"
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                           y3="0.61151"
                           yFract="0.06817097"
                           z3="5.5455"
                           zFract="0.24988077"/>
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                           xFract="0.31953086"
                           y3="2.85757"
                           yFract="0.31856115"
                           z3="5.67648"
                           zFract="0.24859616"/>
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                           x3="2.25608"
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                           y3="1.32302"
                           yFract="0.14748992"
                           z3="7.55639"
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                           y3="3.54766"
                           yFract="0.39549221"
                           z3="7.69856"
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                           xFract="0.39793562"
                           y3="1.27824"
                           yFract="0.14249786"
                           z3="7.71016"
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                           y3="3.54041"
                           yFract="0.39468398"
                           z3="7.90754"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
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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"
                           yFract="0.66843362"
                           z3="1.74864"
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                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
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                           yFract="0.41843362"
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                           y3="6.66878"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.109">
                  <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="1.06034"
                           xFract="0.06786363"
                           y3="0.62368"
                           yFract="0.06952768"
                           z3="5.37182"
                           zFract="0.24917787"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36653"
                           xFract="0.07068854"
                           y3="2.84653"
                           yFract="0.31733042"
                           z3="5.5231"
                           zFract="0.24882923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66171"
                           xFract="0.32003519"
                           y3="0.61087"
                           yFract="0.06809963"
                           z3="5.54552"
                           zFract="0.24988287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94731"
                           xFract="0.31952093"
                           y3="2.85801"
                           yFract="0.3186102"
                           z3="5.67628"
                           zFract="0.24858556"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25627"
                           xFract="0.14464251"
                           y3="1.32284"
                           yFract="0.14746986"
                           z3="7.5570"
                           zFract="0.34758967"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49983"
                           xFract="0.14128948"
                           y3="3.54792"
                           yFract="0.39552119"
                           z3="7.69906"
                           zFract="0.34698331"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85107"
                           xFract="0.39794155"
                           y3="1.27829"
                           yFract="0.14250343"
                           z3="7.70956"
                           zFract="0.34736989"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11598"
                           xFract="0.39457878"
                           y3="3.54071"
                           yFract="0.39471742"
                           z3="7.9069"
                           zFract="0.34924599"/>
                     <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="3.64229"
                           xFract="0.06879162"
                           y3="5.10144"
                           yFract="0.56870719"
                           z3="5.6872"
                           zFract="0.24911931"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25508"
                           xFract="0.56998853"
                           y3="0.62408"
                           yFract="0.06957227"
                           z3="5.72038"
                           zFract="0.25062218"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93734"
                           xFract="0.06931689"
                           y3="7.34631"
                           yFract="0.81896471"
                           z3="5.84306"
                           zFract="0.24898198"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51989"
                           xFract="0.56795161"
                           y3="2.86245"
                           yFract="0.31910517"
                           z3="5.84745"
                           zFract="0.24922553"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21234"
                           xFract="0.31765577"
                           y3="5.09367"
                           yFract="0.56784099"
                           z3="5.86267"
                           zFract="0.24998972"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83716"
                           xFract="0.82044537"
                           y3="0.60857"
                           yFract="0.06784322"
                           z3="5.88498"
                           zFract="0.25095829"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52822"
                           xFract="0.31930607"
                           y3="7.35454"
                           yFract="0.81988219"
                           z3="5.99829"
                           zFract="0.24881126"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10785"
                           xFract="0.81923173"
                           y3="2.84235"
                           yFract="0.31686443"
                           z3="5.99749"
                           zFract="0.24886584"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.8467"
                           xFract="0.14829771"
                           y3="5.76625"
                           yFract="0.64282004"
                           z3="7.88865"
                           zFract="0.34833113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4394"
                           xFract="0.64703174"
                           y3="1.29827"
                           yFract="0.1447308"
                           z3="7.90987"
                           zFract="0.3493124"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10381"
                           xFract="0.14653936"
                           y3="7.9862"
                           yFract="0.89029948"
                           z3="8.00922"
                           zFract="0.34668099"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70894"
                           xFract="0.64424759"
                           y3="3.55833"
                           yFract="0.39668169"
                           z3="8.03123"
                           zFract="0.34759665"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40335"
                           xFract="0.39556947"
                           y3="5.76383"
                           yFract="0.64255026"
                           z3="7.97465"
                           zFract="0.34501279"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03229"
                           xFract="0.89785383"
                           y3="1.2950"
                           yFract="0.14436626"
                           z3="8.09778"
                           zFract="0.35069592"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66988"
                           xFract="0.39348891"
                           y3="8.00598"
                           yFract="0.89250455"
                           z3="8.22129"
                           zFract="0.34924254"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29078"
                           xFract="0.89455129"
                           y3="3.54516"
                           yFract="0.39521351"
                           z3="8.12477"
                           zFract="0.34457909"/>
                     <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="8.83787"
                           xFract="0.57161244"
                           y3="5.09077"
                           yFract="0.5675177"
                           z3="6.00097"
                           zFract="0.24893935"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10042"
                           xFract="0.56787606"
                           y3="7.35581"
                           yFract="0.82002377"
                           z3="6.15616"
                           zFract="0.24883053"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41117"
                           xFract="0.81832962"
                           y3="5.12732"
                           yFract="0.57159229"
                           z3="6.17411"
                           zFract="0.2496165"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68462"
                           xFract="0.8180014"
                           y3="7.34996"
                           yFract="0.81937161"
                           z3="6.32149"
                           zFract="0.2491788"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98526"
                           xFract="0.64587494"
                           y3="5.75075"
                           yFract="0.6410921"
                           z3="8.19109"
                           zFract="0.34778956"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28459"
                           xFract="0.64464767"
                           y3="8.03463"
                           yFract="0.89569844"
                           z3="8.35811"
                           zFract="0.34810093"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55948"
                           xFract="0.89415096"
                           y3="5.76083"
                           yFract="0.64221582"
                           z3="8.37189"
                           zFract="0.34886943"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85143"
                           xFract="0.89251017"
                           y3="8.03931"
                           yFract="0.89622017"
                           z3="8.51357"
                           zFract="0.34801634"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.49548"
                           xFract="0.28973999"
                           y3="2.60779"
                           yFract="0.29071574"
                           z3="9.97215"
                           zFract="0.45285573"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.28335"
                           xFract="0.11441256"
                           y3="0.17363"
                           yFract="0.01935623"
                           z3="9.71353"
                           zFract="0.45399586"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.12998"
                           xFract="0.42750082"
                           y3="4.71295"
                           yFract="0.52539843"
                           z3="12.43986"
                           zFract="0.55808951"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.45505"
                           xFract="-0.02579141"
                           y3="6.47875"
                           yFract="0.72224935"
                           z3="10.05692"
                           zFract="0.45338984"/>
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                  <formula concise="Cu64I7">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.110">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           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"
                           zFract="0.15000389"/>
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                           y3="0.62282"
                           yFract="0.06943181"
                           z3="5.37012"
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                           y3="2.84622"
                           yFract="0.31729586"
                           z3="5.52271"
                           zFract="0.24881035"/>
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                           xFract="0.32000054"
                           y3="0.61085"
                           yFract="0.0680974"
                           z3="5.54598"
                           zFract="0.24990566"/>
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                           x3="4.94766"
                           xFract="0.3195953"
                           y3="2.85728"
                           yFract="0.31852882"
                           z3="5.67713"
                           zFract="0.24862585"/>
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                           x3="2.25446"
                           xFract="0.14449198"
                           y3="1.3224"
                           yFract="0.1474208"
                           z3="7.55565"
                           zFract="0.34753198"/>
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                           x3="3.49793"
                           xFract="0.14118245"
                           y3="3.54654"
                           yFract="0.39536735"
                           z3="7.69845"
                           zFract="0.34696233"/>
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                           x3="4.84983"
                           xFract="0.39783668"
                           y3="1.27802"
                           yFract="0.14247333"
                           z3="7.71178"
                           zFract="0.34747859"/>
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                           xFract="0.3946936"
                           y3="3.53812"
                           yFract="0.39442869"
                           z3="7.9074"
                           zFract="0.34927475"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
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                           x3="8.94531"
                           xFract="0.74343314"
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                           yFract="0.24343384"
                           z3="3.80624"
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="8.93563"
                           xFract="0.49343372"
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                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.111">
                  <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="1.06011"
                           xFract="0.06791525"
                           y3="0.62235"
                           yFract="0.06937941"
                           z3="5.36919"
                           zFract="0.24905676"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36707"
                           xFract="0.07076739"
                           y3="2.84605"
                           yFract="0.31727691"
                           z3="5.52249"
                           zFract="0.24879972"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66113"
                           xFract="0.31998135"
                           y3="0.61083"
                           yFract="0.06809517"
                           z3="5.54623"
                           zFract="0.24991808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94785"
                           xFract="0.31963532"
                           y3="2.85689"
                           yFract="0.31848535"
                           z3="5.67759"
                           zFract="0.24864764"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25348"
                           xFract="0.14441002"
                           y3="1.32217"
                           yFract="0.14739516"
                           z3="7.55491"
                           zFract="0.3475003"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49691"
                           xFract="0.1411255"
                           y3="3.54579"
                           yFract="0.39528374"
                           z3="7.69812"
                           zFract="0.34695097"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84916"
                           xFract="0.39778024"
                           y3="1.27787"
                           yFract="0.14245661"
                           z3="7.71298"
                           zFract="0.34753735"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11552"
                           xFract="0.39475644"
                           y3="3.53671"
                           yFract="0.3942715"
                           z3="7.90768"
                           zFract="0.34929077"/>
                     <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="3.64087"
                           xFract="0.0687743"
                           y3="5.09928"
                           yFract="0.5684664"
                           z3="5.68681"
                           zFract="0.24910863"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25542"
                           xFract="0.5700958"
                           y3="0.62274"
                           yFract="0.06942289"
                           z3="5.72179"
                           zFract="0.25068992"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93618"
                           xFract="0.06938468"
                           y3="7.34307"
                           yFract="0.81860352"
                           z3="5.84024"
                           zFract="0.24885778"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51727"
                           xFract="0.56777332"
                           y3="2.8611"
                           yFract="0.31895468"
                           z3="5.8484"
                           zFract="0.24928014"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.21028"
                           xFract="0.31758104"
                           y3="5.09143"
                           yFract="0.56759128"
                           z3="5.86262"
                           zFract="0.24999704"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83637"
                           xFract="0.82039677"
                           y3="0.60807"
                           yFract="0.06778748"
                           z3="5.88436"
                           zFract="0.25093217"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52804"
                           xFract="0.31930033"
                           y3="7.35433"
                           yFract="0.81985878"
                           z3="5.99493"
                           zFract="0.2486537"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10581"
                           xFract="0.81911672"
                           y3="2.84087"
                           yFract="0.31669944"
                           z3="5.99689"
                           zFract="0.24884591"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84509"
                           xFract="0.14823981"
                           y3="5.76449"
                           yFract="0.64262383"
                           z3="7.88802"
                           zFract="0.34830901"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4382"
                           xFract="0.6469635"
                           y3="1.29741"
                           yFract="0.14463493"
                           z3="7.91157"
                           zFract="0.34939745"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10282"
                           xFract="0.14653807"
                           y3="7.9845"
                           yFract="0.89010996"
                           z3="8.00785"
                           zFract="0.34662209"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70785"
                           xFract="0.64421941"
                           y3="3.55694"
                           yFract="0.39652674"
                           z3="8.03216"
                           zFract="0.34764597"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40081"
                           xFract="0.39532283"
                           y3="5.76385"
                           yFract="0.64255248"
                           z3="7.97461"
                           zFract="0.3450182"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03146"
                           xFract="0.89788522"
                           y3="1.29299"
                           yFract="0.14414219"
                           z3="8.09809"
                           zFract="0.35071629"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66787"
                           xFract="0.3933346"
                           y3="8.00526"
                           yFract="0.89242428"
                           z3="8.22116"
                           zFract="0.34924342"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28742"
                           xFract="0.89422705"
                           y3="3.54515"
                           yFract="0.39521239"
                           z3="8.12481"
                           zFract="0.34459069"/>
                     <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="8.83759"
                           xFract="0.57156705"
                           y3="5.0911"
                           yFract="0.56755449"
                           z3="6.00203"
                           zFract="0.24898959"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09996"
                           xFract="0.56782659"
                           y3="7.3559"
                           yFract="0.8200338"
                           z3="6.15678"
                           zFract="0.24886094"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41056"
                           xFract="0.81829398"
                           y3="5.1269"
                           yFract="0.57154547"
                           z3="6.17369"
                           zFract="0.24959916"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68431"
                           xFract="0.81799642"
                           y3="7.34951"
                           yFract="0.81932145"
                           z3="6.3196"
                           zFract="0.24909133"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98318"
                           xFract="0.64566999"
                           y3="5.75082"
                           yFract="0.6410999"
                           z3="8.19307"
                           zFract="0.34788881"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28216"
                           xFract="0.64440666"
                           y3="8.03474"
                           yFract="0.89571071"
                           z3="8.35975"
                           zFract="0.34818508"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55859"
                           xFract="0.89413545"
                           y3="5.75956"
                           yFract="0.64207424"
                           z3="8.36955"
                           zFract="0.34876379"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85026"
                           xFract="0.89245427"
                           y3="8.03828"
                           yFract="0.89610534"
                           z3="8.5134"
                           zFract="0.34801342"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.48701"
                           xFract="0.28907006"
                           y3="2.60511"
                           yFract="0.29041698"
                           z3="9.97333"
                           zFract="0.45294028"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.27682"
                           xFract="0.11369693"
                           y3="0.17515"
                           yFract="0.01952568"
                           z3="9.71002"
                           zFract="0.45384667"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.12001"
                           xFract="0.42631551"
                           y3="4.71694"
                           yFract="0.52584323"
                           z3="12.44423"
                           zFract="0.55831766"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.45001"
                           xFract="-0.02628526"
                           y3="6.47887"
                           yFract="0.72226273"
                           z3="10.05615"
                           zFract="0.45336788"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.41996"
                           xFract="0.68181575"
                           y3="2.37877"
                           yFract="0.26518466"
                           z3="10.35396"
                           zFract="0.45991627"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.89355"
                           xFract="0.56313624"
                           y3="7.08106"
                           yFract="0.78939471"
                           z3="10.47443"
                           zFract="0.45349098"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.16014"
                           xFract="0.22246345"
                           y3="6.71702"
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                           z3="14.1073"
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                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
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               <molecule id="calculation.position.112">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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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"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.05994"
                           xFract="0.06795102"
                           y3="0.62141"
                           yFract="0.06927462"
                           z3="5.36735"
                           zFract="0.24897206"/>
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                           x3="2.36744"
                           xFract="0.07082204"
                           y3="2.84571"
                           yFract="0.317239"
                           z3="5.52206"
                           zFract="0.24877894"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66073"
                           xFract="0.31994379"
                           y3="0.61081"
                           yFract="0.06809294"
                           z3="5.54672"
                           zFract="0.24994238"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94822"
                           xFract="0.3197144"
                           y3="2.85611"
                           yFract="0.31839839"
                           z3="5.67851"
                           zFract="0.24869125"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25153"
                           xFract="0.14424762"
                           y3="1.3217"
                           yFract="0.14734277"
                           z3="7.55344"
                           zFract="0.3474374"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49486"
                           xFract="0.14101119"
                           y3="3.54428"
                           yFract="0.3951154"
                           z3="7.69747"
                           zFract="0.34692876"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84782"
                           xFract="0.39766737"
                           y3="1.27757"
                           yFract="0.14242317"
                           z3="7.71539"
                           zFract="0.34765535"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11519"
                           xFract="0.39488058"
                           y3="3.5339"
                           yFract="0.39395824"
                           z3="7.90823"
                           zFract="0.34932235"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a24"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a25"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a26"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a27"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a28"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a29"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a30"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.113">
                  <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="1.06004"
                           xFract="0.06793069"
                           y3="0.62195"
                           yFract="0.06933482"
                           z3="5.36841"
                           zFract="0.24902085"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36723"
                           xFract="0.07079119"
                           y3="2.8459"
                           yFract="0.31726018"
                           z3="5.52231"
                           zFract="0.24879102"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66096"
                           xFract="0.31996547"
                           y3="0.61082"
                           yFract="0.06809405"
                           z3="5.54644"
                           zFract="0.24992849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94801"
                           xFract="0.31966912"
                           y3="2.85656"
                           yFract="0.31844856"
                           z3="5.67798"
                           zFract="0.24866612"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25265"
                           xFract="0.14434089"
                           y3="1.32197"
                           yFract="0.14737287"
                           z3="7.55429"
                           zFract="0.34747379"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49603"
                           xFract="0.14107598"
                           y3="3.54515"
                           yFract="0.39521239"
                           z3="7.69784"
                           zFract="0.34694138"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84859"
                           xFract="0.39773236"
                           y3="1.27774"
                           yFract="0.14244212"
                           z3="7.71401"
                           zFract="0.34758778"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11538"
                           xFract="0.39480899"
                           y3="3.53552"
                           yFract="0.39413884"
                           z3="7.90791"
                           zFract="0.34930401"/>
                     <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="3.64044"
                           xFract="0.06876883"
                           y3="5.09863"
                           yFract="0.56839393"
                           z3="5.6867"
                           zFract="0.24910577"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25552"
                           xFract="0.57012768"
                           y3="0.62234"
                           yFract="0.0693783"
                           z3="5.72222"
                           zFract="0.25071057"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93583"
                           xFract="0.06940471"
                           y3="7.3421"
                           yFract="0.81849538"
                           z3="5.83939"
                           zFract="0.24882033"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51649"
                           xFract="0.56772013"
                           y3="2.8607"
                           yFract="0.31891008"
                           z3="5.84869"
                           zFract="0.24929673"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20966"
                           xFract="0.31755831"
                           y3="5.09076"
                           yFract="0.56751659"
                           z3="5.86261"
                           zFract="0.24999948"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83613"
                           xFract="0.82038134"
                           y3="0.60793"
                           yFract="0.06777188"
                           z3="5.88417"
                           zFract="0.25092414"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52799"
                           xFract="0.31929883"
                           y3="7.35427"
                           yFract="0.81985209"
                           z3="5.99392"
                           zFract="0.24860633"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10519"
                           xFract="0.81908178"
                           y3="2.84042"
                           yFract="0.31664928"
                           z3="5.99672"
                           zFract="0.24884043"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84461"
                           xFract="0.14822284"
                           y3="5.76396"
                           yFract="0.64256475"
                           z3="7.88783"
                           zFract="0.34830232"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43784"
                           xFract="0.64694259"
                           y3="1.29716"
                           yFract="0.14460706"
                           z3="7.91208"
                           zFract="0.34942295"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10252"
                           xFract="0.14653739"
                           y3="7.98399"
                           yFract="0.89005311"
                           z3="8.00744"
                           zFract="0.34660448"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70752"
                           xFract="0.64421028"
                           y3="3.55653"
                           yFract="0.39648103"
                           z3="8.03243"
                           zFract="0.34766033"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40005"
                           xFract="0.39524936"
                           y3="5.76385"
                           yFract="0.64255248"
                           z3="7.97459"
                           zFract="0.34501945"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.03121"
                           xFract="0.89789437"
                           y3="1.29239"
                           yFract="0.1440753"
                           z3="8.09818"
                           zFract="0.35072226"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66727"
                           xFract="0.39328882"
                           y3="8.00504"
                           yFract="0.89239976"
                           z3="8.22111"
                           zFract="0.34924316"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28641"
                           xFract="0.89412942"
                           y3="3.54515"
                           yFract="0.39521239"
                           z3="8.12482"
                           zFract="0.34459407"/>
                     <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="8.8375"
                           xFract="0.5715528"
                           y3="5.0912"
                           yFract="0.56756564"
                           z3="6.00235"
                           zFract="0.24900477"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09982"
                           xFract="0.56781139"
                           y3="7.35593"
                           yFract="0.82003715"
                           z3="6.15696"
                           zFract="0.24886978"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.41038"
                           xFract="0.81828324"
                           y3="5.12678"
                           yFract="0.57153209"
                           z3="6.17356"
                           zFract="0.24959375"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68422"
                           xFract="0.81799494"
                           y3="7.34938"
                           yFract="0.81930695"
                           z3="6.31903"
                           zFract="0.24906493"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.98255"
                           xFract="0.64560798"
                           y3="5.75084"
                           yFract="0.64110213"
                           z3="8.19366"
                           zFract="0.34791841"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28142"
                           xFract="0.64433291"
                           y3="8.03478"
                           yFract="0.89571516"
                           z3="8.36025"
                           zFract="0.34821072"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55832"
                           xFract="0.89413045"
                           y3="5.75918"
                           yFract="0.64203187"
                           z3="8.36885"
                           zFract="0.3487322"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84992"
                           xFract="0.89243862"
                           y3="8.03797"
                           yFract="0.89607079"
                           z3="8.51335"
                           zFract="0.34801256"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.48447"
                           xFract="0.28886952"
                           y3="2.6043"
                           yFract="0.29032668"
                           z3="9.97368"
                           zFract="0.45296547"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.27487"
                           xFract="0.11348345"
                           y3="0.1756"
                           yFract="0.01957584"
                           z3="9.70897"
                           zFract="0.45380203"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.11703"
                           xFract="0.42596081"
                           y3="4.71814"
                           yFract="0.52597701"
                           z3="12.44554"
                           zFract="0.55838602"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.4485"
                           xFract="-0.02643289"
                           y3="6.4789"
                           yFract="0.72226607"
                           z3="10.05591"
                           zFract="0.45336087"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.41843"
                           xFract="0.68161121"
                           y3="2.37979"
                           yFract="0.26529836"
                           z3="10.35365"
                           zFract="0.45990436"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.89231"
                           xFract="0.56297473"
                           y3="7.08181"
                           yFract="0.78947832"
                           z3="10.47494"
                           zFract="0.45351735"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.15397"
                           xFract="0.2217904"
                           y3="6.7184"
                           yFract="0.74896547"
                           z3="14.1051"
                           zFract="0.63607186"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.114">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05853"
                           xFract="0.06778751"
                           y3="0.6219"
                           yFract="0.06932925"
                           z3="5.36922"
                           zFract="0.24906348"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36639"
                           xFract="0.07072054"
                           y3="2.84571"
                           yFract="0.317239"
                           z3="5.52097"
                           zFract="0.24873058"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66109"
                           xFract="0.32006022"
                           y3="0.60934"
                           yFract="0.06792906"
                           z3="5.54711"
                           zFract="0.24996218"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94775"
                           xFract="0.3197195"
                           y3="2.8552"
                           yFract="0.31829695"
                           z3="5.67854"
                           zFract="0.24869554"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2501"
                           xFract="0.1441577"
                           y3="1.32083"
                           yFract="0.14724578"
                           z3="7.55273"
                           zFract="0.3474095"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49501"
                           xFract="0.14106123"
                           y3="3.54364"
                           yFract="0.39504406"
                           z3="7.69846"
                           zFract="0.34697607"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84633"
                           xFract="0.39759053"
                           y3="1.27636"
                           yFract="0.14228828"
                           z3="7.71488"
                           zFract="0.34763763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11459"
                           xFract="0.39482203"
                           y3="3.53391"
                           yFract="0.39395936"
                           z3="7.90848"
                           zFract="0.34933585"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a23"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <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"/>
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                           id="a33"
                           x3="3.63898"
                           xFract="0.06870156"
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.115">
                  <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="1.05784"
                           xFract="0.06772248"
                           y3="0.62187"
                           yFract="0.0693259"
                           z3="5.36959"
                           zFract="0.24908297"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36601"
                           xFract="0.0706888"
                           y3="2.84562"
                           yFract="0.31722897"
                           z3="5.52036"
                           zFract="0.24870306"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66116"
                           xFract="0.32010475"
                           y3="0.60866"
                           yFract="0.06785326"
                           z3="5.54742"
                           zFract="0.24997773"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94763"
                           xFract="0.31974233"
                           y3="2.85458"
                           yFract="0.31822783"
                           z3="5.67879"
                           zFract="0.24870871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24893"
                           xFract="0.14407404"
                           y3="1.3203"
                           yFract="0.1471867"
                           z3="7.55201"
                           zFract="0.34737982"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49454"
                           xFract="0.14105467"
                           y3="3.54294"
                           yFract="0.39496602"
                           z3="7.69874"
                           zFract="0.3469918"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84529"
                           xFract="0.39752554"
                           y3="1.27572"
                           yFract="0.14221693"
                           z3="7.71528"
                           zFract="0.34766056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11423"
                           xFract="0.39482832"
                           y3="3.53317"
                           yFract="0.39387686"
                           z3="7.90875"
                           zFract="0.34935086"/>
                     <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="3.63831"
                           xFract="0.06867011"
                           y3="5.0967"
                           yFract="0.56817878"
                           z3="5.68542"
                           zFract="0.24905479"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25354"
                           xFract="0.5700318"
                           y3="0.62062"
                           yFract="0.06918655"
                           z3="5.72367"
                           zFract="0.25078753"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93562"
                           xFract="0.06946271"
                           y3="7.34069"
                           yFract="0.81833819"
                           z3="5.83885"
                           zFract="0.24879783"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51529"
                           xFract="0.56752861"
                           y3="2.86206"
                           yFract="0.3190617"
                           z3="5.84892"
                           zFract="0.24930877"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20906"
                           xFract="0.31756139"
                           y3="5.08966"
                           yFract="0.56739396"
                           z3="5.86218"
                           zFract="0.24998278"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83582"
                           xFract="0.82034805"
                           y3="0.60799"
                           yFract="0.06777857"
                           z3="5.88468"
                           zFract="0.25094898"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5260"
                           xFract="0.31914923"
                           y3="7.3535"
                           yFract="0.81976625"
                           z3="5.99435"
                           zFract="0.24863363"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10332"
                           xFract="0.81889657"
                           y3="2.8405"
                           yFract="0.31665819"
                           z3="5.99711"
                           zFract="0.24886408"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84141"
                           xFract="0.1479796"
                           y3="5.76277"
                           yFract="0.64243209"
                           z3="7.88719"
                           zFract="0.34828337"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4373"
                           xFract="0.64704476"
                           y3="1.29438"
                           yFract="0.14429714"
                           z3="7.91274"
                           zFract="0.34946027"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10238"
                           xFract="0.14657161"
                           y3="7.98313"
                           yFract="0.88995724"
                           z3="8.0046"
                           zFract="0.34647241"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70745"
                           xFract="0.64424738"
                           y3="3.55574"
                           yFract="0.39639296"
                           z3="8.03174"
                           zFract="0.34762932"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39774"
                           xFract="0.3951599"
                           y3="5.76144"
                           yFract="0.64228382"
                           z3="7.97436"
                           zFract="0.3450193"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02927"
                           xFract="0.89780124"
                           y3="1.29069"
                           yFract="0.14388578"
                           z3="8.09736"
                           zFract="0.35069203"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66531"
                           xFract="0.3931621"
                           y3="8.00391"
                           yFract="0.89227379"
                           z3="8.22027"
                           zFract="0.3492111"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28482"
                           xFract="0.89392297"
                           y3="3.5461"
                           yFract="0.3953183"
                           z3="8.1245"
                           zFract="0.34458199"/>
                     <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="8.83492"
                           xFract="0.57138615"
                           y3="5.08971"
                           yFract="0.56739953"
                           z3="6.00203"
                           zFract="0.24899961"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09938"
                           xFract="0.56783439"
                           y3="7.35475"
                           yFract="0.8199056"
                           z3="6.15829"
                           zFract="0.24893573"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40997"
                           xFract="0.81832191"
                           y3="5.12537"
                           yFract="0.5713749"
                           z3="6.17347"
                           zFract="0.24959304"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68448"
                           xFract="0.81813225"
                           y3="7.34736"
                           yFract="0.81908176"
                           z3="6.31967"
                           zFract="0.24909773"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9801"
                           xFract="0.64533506"
                           y3="5.75149"
                           yFract="0.6411746"
                           z3="8.19444"
                           zFract="0.34796117"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2782"
                           xFract="0.64403886"
                           y3="8.03447"
                           yFract="0.89568061"
                           z3="8.36099"
                           zFract="0.34825542"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55626"
                           xFract="0.89400351"
                           y3="5.75788"
                           yFract="0.64188695"
                           z3="8.3678"
                           zFract="0.34869081"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84841"
                           xFract="0.89237928"
                           y3="8.03641"
                           yFract="0.89589688"
                           z3="8.51086"
                           zFract="0.34790212"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.47806"
                           xFract="0.2883654"
                           y3="2.60222"
                           yFract="0.2900948"
                           z3="9.97383"
                           zFract="0.45299451"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.2681"
                           xFract="0.11274351"
                           y3="0.17714"
                           yFract="0.01974752"
                           z3="9.7067"
                           zFract="0.45371197"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.10694"
                           xFract="0.424775"
                           y3="4.72193"
                           yFract="0.52639952"
                           z3="12.4499"
                           zFract="0.55861438"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.44506"
                           xFract="-0.02668656"
                           y3="6.47748"
                           yFract="0.72210777"
                           z3="10.05424"
                           zFract="0.45329443"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.41301"
                           xFract="0.68100955"
                           y3="2.38119"
                           yFract="0.26545444"
                           z3="10.3555"
                           zFract="0.46000489"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.88676"
                           xFract="0.56229386"
                           y3="7.08441"
                           yFract="0.78976817"
                           z3="10.47503"
                           zFract="0.45353326"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.13161"
                           xFract="0.21941408"
                           y3="6.72227"
                           yFract="0.74939689"
                           z3="14.09879"
                           zFract="0.63583241"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
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               <molecule id="calculation.position.116">
                  <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="1.05645"
                           xFract="0.06759089"
                           y3="0.62182"
                           yFract="0.06932033"
                           z3="5.37033"
                           zFract="0.24912195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36524"
                           xFract="0.07062437"
                           y3="2.84544"
                           yFract="0.3172089"
                           z3="5.51913"
                           zFract="0.24864759"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66128"
                           xFract="0.32019187"
                           y3="0.6073"
                           yFract="0.06770164"
                           z3="5.54804"
                           zFract="0.25000889"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94739"
                           xFract="0.31978799"
                           y3="2.85334"
                           yFract="0.31808959"
                           z3="5.6793"
                           zFract="0.24873552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24658"
                           xFract="0.14390463"
                           y3="1.31926"
                           yFract="0.14707076"
                           z3="7.55058"
                           zFract="0.34732091"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4936"
                           xFract="0.14104044"
                           y3="3.54156"
                           yFract="0.39481218"
                           z3="7.6993"
                           zFract="0.34702322"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84321"
                           xFract="0.39739556"
                           y3="1.27444"
                           yFract="0.14207424"
                           z3="7.71608"
                           zFract="0.34770642"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11351"
                           xFract="0.39484091"
                           y3="3.53169"
                           yFract="0.39371187"
                           z3="7.90927"
                           zFract="0.34937992"/>
                     <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="3.63697"
                           xFract="0.06860833"
                           y3="5.09548"
                           yFract="0.56804277"
                           z3="5.68461"
                           zFract="0.2490225"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25229"
                           xFract="0.56997094"
                           y3="0.61954"
                           yFract="0.06906616"
                           z3="5.72459"
                           zFract="0.25083632"/>
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                           id="a35"
                           x3="4.93548"
                           xFract="0.06949916"
                           y3="7.33979"
                           yFract="0.81823786"
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.117">
                  <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="1.05706"
                           xFract="0.06764874"
                           y3="0.62184"
                           yFract="0.06932256"
                           z3="5.37001"
                           zFract="0.24910507"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36558"
                           xFract="0.07065279"
                           y3="2.84552"
                           yFract="0.31721782"
                           z3="5.51967"
                           zFract="0.24867194"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66122"
                           xFract="0.32015331"
                           y3="0.60789"
                           yFract="0.06776742"
                           z3="5.54777"
                           zFract="0.24999535"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9475"
                           xFract="0.31976864"
                           y3="2.85388"
                           yFract="0.31814979"
                           z3="5.67908"
                           zFract="0.24872393"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24761"
                           xFract="0.1439792"
                           y3="1.31971"
                           yFract="0.14712092"
                           z3="7.5512"
                           zFract="0.34734642"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49401"
                           xFract="0.14104675"
                           y3="3.54216"
                           yFract="0.39487907"
                           z3="7.69906"
                           zFract="0.34700972"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84412"
                           xFract="0.39745242"
                           y3="1.2750"
                           yFract="0.14213667"
                           z3="7.71573"
                           zFract="0.34768635"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11383"
                           xFract="0.3948363"
                           y3="3.53233"
                           yFract="0.39378322"
                           z3="7.90904"
                           zFract="0.34936709"/>
                     <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="3.63756"
                           xFract="0.06863593"
                           y3="5.09601"
                           yFract="0.56810186"
                           z3="5.68496"
                           zFract="0.24903641"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25283"
                           xFract="0.56999649"
                           y3="0.62002"
                           yFract="0.06911967"
                           z3="5.72419"
                           zFract="0.2508151"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93554"
                           xFract="0.0694833"
                           y3="7.34018"
                           yFract="0.81828134"
                           z3="5.83865"
                           zFract="0.24878949"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51486"
                           xFract="0.56746039"
                           y3="2.86254"
                           yFract="0.31911521"
                           z3="5.8490"
                           zFract="0.24931298"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20884"
                           xFract="0.31756179"
                           y3="5.08927"
                           yFract="0.56735048"
                           z3="5.86202"
                           zFract="0.24997652"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83571"
                           xFract="0.82033575"
                           y3="0.60802"
                           yFract="0.06778191"
                           z3="5.88487"
                           zFract="0.2509582"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.5253"
                           xFract="0.31909656"
                           y3="7.35323"
                           yFract="0.81973615"
                           z3="5.99451"
                           zFract="0.24864364"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10265"
                           xFract="0.8188307"
                           y3="2.84052"
                           yFract="0.31666042"
                           z3="5.99725"
                           zFract="0.24887258"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.84027"
                           xFract="0.14789328"
                           y3="5.76234"
                           yFract="0.64238415"
                           z3="7.88696"
                           zFract="0.34827653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43711"
                           xFract="0.64708082"
                           y3="1.2934"
                           yFract="0.14418789"
                           z3="7.91297"
                           zFract="0.3494733"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10233"
                           xFract="0.14658399"
                           y3="7.98282"
                           yFract="0.88992268"
                           z3="8.00359"
                           zFract="0.34642545"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70742"
                           xFract="0.64425947"
                           y3="3.55547"
                           yFract="0.39636286"
                           z3="8.0315"
                           zFract="0.34761854"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39692"
                           xFract="0.39512839"
                           y3="5.76058"
                           yFract="0.64218795"
                           z3="7.97428"
                           zFract="0.34501933"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02858"
                           xFract="0.89776786"
                           y3="1.29009"
                           yFract="0.14381889"
                           z3="8.09707"
                           zFract="0.35068135"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66461"
                           xFract="0.39311721"
                           y3="8.0035"
                           yFract="0.89222808"
                           z3="8.21997"
                           zFract="0.34919966"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28425"
                           xFract="0.89384899"
                           y3="3.54644"
                           yFract="0.3953562"
                           z3="8.12438"
                           zFract="0.3445774"/>
                     <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="8.8340"
                           xFract="0.57132609"
                           y3="5.08919"
                           yFract="0.56734156"
                           z3="6.00192"
                           zFract="0.24899795"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09922"
                           xFract="0.56784224"
                           y3="7.35433"
                           yFract="0.81985878"
                           z3="6.15876"
                           zFract="0.24895905"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40982"
                           xFract="0.81833518"
                           y3="5.12487"
                           yFract="0.57131916"
                           z3="6.17344"
                           zFract="0.2495929"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68457"
                           xFract="0.81818093"
                           y3="7.34664"
                           yFract="0.8190015"
                           z3="6.31989"
                           zFract="0.24910905"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97923"
                           xFract="0.64523819"
                           y3="5.75172"
                           yFract="0.64120024"
                           z3="8.19472"
                           zFract="0.3479765"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27706"
                           xFract="0.64393422"
                           y3="8.03437"
                           yFract="0.89566946"
                           z3="8.36125"
                           zFract="0.34827114"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55553"
                           xFract="0.89395849"
                           y3="5.75742"
                           yFract="0.64183567"
                           z3="8.36742"
                           zFract="0.34867577"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84788"
                           xFract="0.89235859"
                           y3="8.03586"
                           yFract="0.89583556"
                           z3="8.50998"
                           zFract="0.34786308"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.47578"
                           xFract="0.2881861"
                           y3="2.60148"
                           yFract="0.29001231"
                           z3="9.97389"
                           zFract="0.45300515"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.2657"
                           xFract="0.11248098"
                           y3="0.17769"
                           yFract="0.01980883"
                           z3="9.70589"
                           zFract="0.45367978"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.10336"
                           xFract="0.42435453"
                           y3="4.72327"
                           yFract="0.5265489"
                           z3="12.45144"
                           zFract="0.55869508"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.44384"
                           xFract="-0.02677617"
                           y3="6.47697"
                           yFract="0.72205092"
                           z3="10.05364"
                           zFract="0.45327051"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.41108"
                           xFract="0.68079522"
                           y3="2.38169"
                           yFract="0.26551018"
                           z3="10.35615"
                           zFract="0.46004027"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.88479"
                           xFract="0.56205234"
                           y3="7.08533"
                           yFract="0.78987073"
                           z3="10.47505"
                           zFract="0.45353835"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.12367"
                           xFract="0.21857048"
                           y3="6.72364"
                           yFract="0.74954962"
                           z3="14.09655"
                           zFract="0.63574742"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 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="a4 a18" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a33" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a37" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
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                     <bond atomRefs2="a7 a34" order="S"/>
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                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
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                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.118">
                  <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="1.05583"
                           xFract="0.06749375"
                           y3="0.62249"
                           yFract="0.06939502"
                           z3="5.3701"
                           zFract="0.24911178"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36389"
                           xFract="0.07056439"
                           y3="2.84417"
                           yFract="0.31706732"
                           z3="5.5195"
                           zFract="0.24867105"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66005"
                           xFract="0.32010629"
                           y3="0.6067"
                           yFract="0.06763476"
                           z3="5.54687"
                           zFract="0.24995827"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94587"
                           xFract="0.3196816"
                           y3="2.85261"
                           yFract="0.31800821"
                           z3="5.67919"
                           zFract="0.24873594"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24619"
                           xFract="0.14383805"
                           y3="1.31978"
                           yFract="0.14712873"
                           z3="7.55005"
                           zFract="0.34729618"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49305"
                           xFract="0.14101171"
                           y3="3.54112"
                           yFract="0.39476313"
                           z3="7.69879"
                           zFract="0.3470015"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84231"
                           xFract="0.39737464"
                           y3="1.27325"
                           yFract="0.14194158"
                           z3="7.71545"
                           zFract="0.3476813"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11227"
                           xFract="0.39472382"
                           y3="3.53164"
                           yFract="0.3937063"
                           z3="7.90956"
                           zFract="0.34939726"/>
                     <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="3.6374"
                           xFract="0.06869099"
                           y3="5.09474"
                           yFract="0.56796028"
                           z3="5.68495"
                           zFract="0.24903853"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25222"
                           xFract="0.56996084"
                           y3="0.6196"
                           yFract="0.06907285"
                           z3="5.72426"
                           zFract="0.25082086"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93506"
                           xFract="0.06943468"
                           y3="7.34022"
                           yFract="0.8182858"
                           z3="5.83891"
                           zFract="0.24880306"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51488"
                           xFract="0.56750842"
                           y3="2.86171"
                           yFract="0.31902268"
                           z3="5.8488"
                           zFract="0.24930488"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20748"
                           xFract="0.31742977"
                           y3="5.08928"
                           yFract="0.5673516"
                           z3="5.86219"
                           zFract="0.24998844"/>
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                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.119">
                  <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="1.05547"
                           xFract="0.0674484"
                           y3="0.62268"
                           yFract="0.0694162"
                           z3="5.37013"
                           zFract="0.24911391"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3634"
                           xFract="0.07053924"
                           y3="2.84377"
                           yFract="0.31702273"
                           z3="5.51945"
                           zFract="0.24867078"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65971"
                           xFract="0.32009286"
                           y3="0.60635"
                           yFract="0.06759574"
                           z3="5.5466"
                           zFract="0.24994711"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9454"
                           xFract="0.31965672"
                           y3="2.85224"
                           yFract="0.31796697"
                           z3="5.67923"
                           zFract="0.2487398"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24577"
                           xFract="0.1437969"
                           y3="1.31979"
                           yFract="0.14712984"
                           z3="7.54972"
                           zFract="0.34728181"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49277"
                           xFract="0.1410013"
                           y3="3.54082"
                           yFract="0.39472968"
                           z3="7.69871"
                           zFract="0.34699903"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84178"
                           xFract="0.39735173"
                           y3="1.27274"
                           yFract="0.14188472"
                           z3="7.71537"
                           zFract="0.3476799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11181"
                           xFract="0.39469046"
                           y3="3.53144"
                           yFract="0.393684"
                           z3="7.90971"
                           zFract="0.34940599"/>
                     <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="3.63735"
                           xFract="0.0687067"
                           y3="5.09437"
                           yFract="0.56791903"
                           z3="5.68495"
                           zFract="0.24903929"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25204"
                           xFract="0.56995066"
                           y3="0.61947"
                           yFract="0.06905835"
                           z3="5.72428"
                           zFract="0.25082254"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93493"
                           xFract="0.06942211"
                           y3="7.34022"
                           yFract="0.8182858"
                           z3="5.83899"
                           zFract="0.24880721"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51488"
                           xFract="0.56752175"
                           y3="2.86147"
                           yFract="0.31899592"
                           z3="5.84874"
                           zFract="0.24930245"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20708"
                           xFract="0.3173911"
                           y3="5.08928"
                           yFract="0.5673516"
                           z3="5.86223"
                           zFract="0.24999148"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83395"
                           xFract="0.82016284"
                           y3="0.60807"
                           yFract="0.06778748"
                           z3="5.88414"
                           zFract="0.25092878"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52431"
                           xFract="0.3190675"
                           y3="7.35203"
                           yFract="0.81960237"
                           z3="5.99588"
                           zFract="0.2487131"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10219"
                           xFract="0.81873959"
                           y3="2.84136"
                           yFract="0.31675407"
                           z3="5.99746"
                           zFract="0.24888241"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83858"
                           xFract="0.14781155"
                           y3="5.76087"
                           yFract="0.64222028"
                           z3="7.88541"
                           zFract="0.34821078"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.43591"
                           xFract="0.64705867"
                           y3="1.29171"
                           yFract="0.14399949"
                           z3="7.9122"
                           zFract="0.34944328"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.10093"
                           xFract="0.14652863"
                           y3="7.98138"
                           yFract="0.88976215"
                           z3="8.00255"
                           zFract="0.34638286"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.70649"
                           xFract="0.64427286"
                           y3="3.55361"
                           yFract="0.39615551"
                           z3="8.03216"
                           zFract="0.34765545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39451"
                           xFract="0.39507313"
                           y3="5.75738"
                           yFract="0.64183121"
                           z3="7.97439"
                           zFract="0.34503682"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.0261"
                           xFract="0.89750925"
                           y3="1.29043"
                           yFract="0.1438568"
                           z3="8.09739"
                           zFract="0.35070303"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.6621"
                           xFract="0.39295066"
                           y3="8.00213"
                           yFract="0.89207535"
                           z3="8.21936"
                           zFract="0.34918042"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28426"
                           xFract="0.89387883"
                           y3="3.54592"
                           yFract="0.39529823"
                           z3="8.12402"
                           zFract="0.34456127"/>
                     <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="8.83284"
                           xFract="0.57121174"
                           y3="5.08923"
                           yFract="0.56734602"
                           z3="6.00121"
                           zFract="0.24896775"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09841"
                           xFract="0.56795497"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="6.15829"
                           zFract="0.24894497"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40704"
                           xFract="0.81810199"
                           y3="5.12423"
                           yFract="0.57124781"
                           z3="6.1734"
                           zFract="0.2496001"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68366"
                           xFract="0.81816016"
                           y3="7.34543"
                           yFract="0.81886661"
                           z3="6.3209"
                           zFract="0.24916132"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97682"
                           xFract="0.64505409"
                           y3="5.75084"
                           yFract="0.64110213"
                           z3="8.19332"
                           zFract="0.34791891"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27535"
                           xFract="0.64386943"
                           y3="8.03256"
                           yFract="0.89546768"
                           z3="8.36136"
                           zFract="0.34828428"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55258"
                           xFract="0.89373331"
                           y3="5.75634"
                           yFract="0.64171527"
                           z3="8.36839"
                           zFract="0.34873182"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84608"
                           xFract="0.89231176"
                           y3="8.03357"
                           yFract="0.89558027"
                           z3="8.50814"
                           zFract="0.34778534"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.47163"
                           xFract="0.28785325"
                           y3="2.60025"
                           yFract="0.28987519"
                           z3="9.97381"
                           zFract="0.45301541"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.25817"
                           xFract="0.11168035"
                           y3="0.1790"
                           yFract="0.01995487"
                           z3="9.70527"
                           zFract="0.45367009"/>
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                           id="a67"
                           x3="7.0945"
                           xFract="0.42340035"
                           y3="4.72503"
                           yFract="0.5267451"
                           z3="12.4532"
                           zFract="0.55880069"/>
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                           id="a68"
                           x3="3.44101"
                           xFract="-0.02690591"
                           y3="6.47438"
                           yFract="0.72176218"
                           z3="10.05194"
                           zFract="0.45320285"/>
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                           id="a69"
                           x3="8.40521"
                           xFract="0.68018337"
                           y3="2.38249"
                           yFract="0.26559936"
                           z3="10.35815"
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                           id="a70"
                           x3="9.87926"
                           xFract="0.56142893"
                           y3="7.08693"
                           yFract="0.7900491"
                           z3="10.47477"
                           zFract="0.45353844"/>
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                           x3="6.10047"
                           xFract="0.2160752"
                           y3="6.72819"
                           yFract="0.75005685"
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                     <bond atomRefs2="a42 a69" order="S"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
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                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
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                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.120">
                  <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="1.05475"
                           xFract="0.0673577"
                           y3="0.62306"
                           yFract="0.06945857"
                           z3="5.37019"
                           zFract="0.24911819"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36241"
                           xFract="0.07048741"
                           y3="2.84298"
                           yFract="0.31693466"
                           z3="5.51935"
                           zFract="0.24867024"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65902"
                           xFract="0.32006504"
                           y3="0.60565"
                           yFract="0.0675177"
                           z3="5.54608"
                           zFract="0.24992575"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94445"
                           xFract="0.31960598"
                           y3="2.8515"
                           yFract="0.31788447"
                           z3="5.6793"
                           zFract="0.24874708"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24494"
                           xFract="0.14371445"
                           y3="1.31983"
                           yFract="0.1471343"
                           z3="7.54905"
                           zFract="0.34725255"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4922"
                           xFract="0.14098008"
                           y3="3.54021"
                           yFract="0.39466168"
                           z3="7.69855"
                           zFract="0.34699415"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84072"
                           xFract="0.39730646"
                           y3="1.27171"
                           yFract="0.1417699"
                           z3="7.71522"
                           zFract="0.34767761"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1109"
                           xFract="0.39462471"
                           y3="3.53104"
                           yFract="0.39363941"
                           z3="7.91001"
                           zFract="0.34942343"/>
                     <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="3.63726"
                           xFract="0.06873965"
                           y3="5.09362"
                           yFract="0.56783542"
                           z3="5.68495"
                           zFract="0.2490408"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25168"
                           xFract="0.56992919"
                           y3="0.61923"
                           yFract="0.0690316"
                           z3="5.72432"
                           zFract="0.25082586"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93465"
                           xFract="0.06939393"
                           y3="7.34024"
                           yFract="0.81828803"
                           z3="5.83915"
                           zFract="0.24881553"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51489"
                           xFract="0.56754992"
                           y3="2.86098"
                           yFract="0.3189413"
                           z3="5.84862"
                           zFract="0.24929758"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.20628"
                           xFract="0.31731321"
                           y3="5.08929"
                           yFract="0.56735271"
                           z3="5.86233"
                           zFract="0.24999849"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83316"
                           xFract="0.82008537"
                           y3="0.60809"
                           yFract="0.06778971"
                           z3="5.88382"
                           zFract="0.25091594"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52387"
                           xFract="0.31905495"
                           y3="7.35149"
                           yFract="0.81954218"
                           z3="5.9965"
                           zFract="0.2487445"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10198"
                           xFract="0.81869874"
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                           yFract="0.31679531"
                           z3="5.99755"
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                           yFract="0.64214558"
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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="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                     <atom elementType="Cu"
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                           y3="0.62283"
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                           z3="5.54639"
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                           zFract="0.05000415"/>
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="1.51089"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.91843449"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           yFract="0.24343384"
                           z3="3.80624"
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                           zFract="0.15000404"/>
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                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           y3="7.35181"
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                           z3="8.03228"
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                     <bond atomRefs2="a40 a46" order="S"/>
                     <bond atomRefs2="a40 a48" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
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                     <bond atomRefs2="a40 a44" order="S"/>
                     <bond atomRefs2="a41 a68" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a69" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a69" order="S"/>
                     <bond atomRefs2="a44 a61" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a45" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a57" order="S"/>
                     <bond atomRefs2="a45 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
                     <bond atomRefs2="a47 a58" order="S"/>
                     <bond atomRefs2="a47 a61" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a70" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a70" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.122">
                  <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="1.05467"
                           xFract="0.06738939"
                           y3="0.62235"
                           yFract="0.06937941"
                           z3="5.36912"
                           zFract="0.24906915"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36249"
                           xFract="0.07048237"
                           y3="2.84321"
                           yFract="0.3169603"
                           z3="5.51964"
                           zFract="0.2486833"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65804"
                           xFract="0.31998863"
                           y3="0.60532"
                           yFract="0.06748091"
                           z3="5.54481"
                           zFract="0.24986925"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94388"
                           xFract="0.31952311"
                           y3="2.8520"
                           yFract="0.31794021"
                           z3="5.6787"
                           zFract="0.2487196"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24574"
                           xFract="0.14382676"
                           y3="1.3192"
                           yFract="0.14706407"
                           z3="7.55108"
                           zFract="0.34734701"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49208"
                           xFract="0.14093016"
                           y3="3.5409"
                           yFract="0.3947386"
                           z3="7.69741"
                           zFract="0.3469396"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84101"
                           xFract="0.3973245"
                           y3="1.27189"
                           yFract="0.14178996"
                           z3="7.71425"
                           zFract="0.34763074"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11002"
                           xFract="0.39457185"
                           y3="3.53046"
                           yFract="0.39357475"
                           z3="7.90941"
                           zFract="0.34939865"/>
                     <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="3.63667"
                           xFract="0.06866151"
                           y3="5.0940"
                           yFract="0.56787778"
                           z3="5.68561"
                           zFract="0.24907299"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="6.25164"
                           xFract="0.56993366"
                           y3="0.61908"
                           yFract="0.06901488"
                           z3="5.72294"
                           zFract="0.25076116"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="4.93373"
                           xFract="0.06925003"
                           y3="7.34123"
                           yFract="0.81839839"
                           z3="5.8385"
                           zFract="0.24878588"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="7.51414"
                           xFract="0.56751741"
                           y3="2.86026"
                           yFract="0.31886103"
                           z3="5.84872"
                           zFract="0.24930566"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="6.2059"
                           xFract="0.3173198"
                           y3="5.08851"
                           yFract="0.56726576"
                           z3="5.8619"
                           zFract="0.24998061"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="8.83261"
                           xFract="0.82005552"
                           y3="0.60767"
                           yFract="0.06774289"
                           z3="5.88329"
                           zFract="0.25089324"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="7.52412"
                           xFract="0.31909578"
                           y3="7.35119"
                           yFract="0.81950873"
                           z3="5.99602"
                           zFract="0.24872165"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="10.10207"
                           xFract="0.81872355"
                           y3="2.84144"
                           yFract="0.31676299"
                           z3="5.99732"
                           zFract="0.24887602"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="4.83817"
                           xFract="0.14782411"
                           y3="5.75993"
                           yFract="0.64211548"
                           z3="7.88475"
                           zFract="0.34818242"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4339"
                           xFract="0.64686604"
                           y3="1.29168"
                           yFract="0.14399615"
                           z3="7.91125"
                           zFract="0.34940434"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="6.09853"
                           xFract="0.14632662"
                           y3="7.98084"
                           yFract="0.88970195"
                           z3="8.00449"
                           zFract="0.34648216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="8.7047"
                           xFract="0.64420201"
                           y3="3.55177"
                           yFract="0.39595039"
                           z3="8.0336"
                           zFract="0.34773159"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39355"
                           xFract="0.39506085"
                           y3="5.75593"
                           yFract="0.64166957"
                           z3="7.97504"
                           zFract="0.34507265"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="10.02475"
                           xFract="0.8973571"
                           y3="1.29082"
                           yFract="0.14390027"
                           z3="8.09839"
                           zFract="0.35075342"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="8.66047"
                           xFract="0.39284363"
                           y3="8.00122"
                           yFract="0.8919739"
                           z3="8.21901"
                           zFract="0.34917015"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28403"
                           xFract="0.89393545"
                           y3="3.5445"
                           yFract="0.39513993"
                           z3="8.12446"
                           zFract="0.34458505"/>
                     <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="8.83159"
                           xFract="0.57110479"
                           y3="5.08898"
                           yFract="0.56731815"
                           z3="6.00082"
                           zFract="0.24895339"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09741"
                           xFract="0.56791328"
                           y3="7.3499"
                           yFract="0.81936492"
                           z3="6.15679"
                           zFract="0.24887879"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40622"
                           xFract="0.81804383"
                           y3="5.12385"
                           yFract="0.57120545"
                           z3="6.17311"
                           zFract="0.24958943"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68213"
                           xFract="0.81802836"
                           y3="7.34514"
                           yFract="0.81883428"
                           z3="6.32022"
                           zFract="0.24913415"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97515"
                           xFract="0.64498096"
                           y3="5.74925"
                           yFract="0.64092488"
                           z3="8.19275"
                           zFract="0.34789951"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27508"
                           xFract="0.64394496"
                           y3="8.03073"
                           yFract="0.89526367"
                           z3="8.36084"
                           zFract="0.3482636"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.55067"
                           xFract="0.89358699"
                           y3="5.75565"
                           yFract="0.64163835"
                           z3="8.36938"
                           zFract="0.34878516"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84477"
                           xFract="0.89225343"
                           y3="8.03234"
                           yFract="0.89544315"
                           z3="8.50845"
                           zFract="0.34780579"/>
                     <atom elementType="I"
                           id="a65"
                           x3="4.47038"
                           xFract="0.28777573"
                           y3="2.59947"
                           yFract="0.28978823"
                           z3="9.97325"
                           zFract="0.45299392"/>
                     <atom elementType="I"
                           id="a66"
                           x3="1.25267"
                           xFract="0.11109705"
                           y3="0.17993"
                           yFract="0.02005855"
                           z3="9.70446"
                           zFract="0.45364622"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.08792"
                           xFract="0.4225927"
                           y3="4.72812"
                           yFract="0.52708958"
                           z3="12.45491"
                           zFract="0.55889515"/>
                     <atom elementType="I"
                           id="a68"
                           x3="3.43896"
                           xFract="-0.02697857"
                           y3="6.47212"
                           yFract="0.72151024"
                           z3="10.05133"
                           zFract="0.45318378"/>
                     <atom elementType="I"
                           id="a69"
                           x3="8.40105"
                           xFract="0.67973738"
                           y3="2.38328"
                           yFract="0.26568743"
                           z3="10.35979"
                           zFract="0.46023818"/>
                     <atom elementType="I"
                           id="a70"
                           x3="9.87534"
                           xFract="0.56104168"
                           y3="7.08708"
                           yFract="0.79006582"
                           z3="10.47368"
                           zFract="0.45349811"/>
                     <atom elementType="I"
                           id="a71"
                           x3="6.0870"
                           xFract="0.21474647"
                           y3="6.72867"
                           yFract="0.75011036"
                           z3="14.09059"
                           zFract="0.63556381"/>
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                     <bond atomRefs2="a47 a62" order="S"/>
                     <bond atomRefs2="a47 a70" order="S"/>
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                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a67 a71" order="S"/>
                  </bondArray>
                  <formula concise="Cu64I7">
                     <atomArray count="64 7" elementType="Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4955.275289999998</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="71">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71</array>
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                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">-0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">-0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.93788571</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-88.89872204</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-88.92483116</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-0.5670</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.3323210E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.16843372"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.4184342"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.4184343"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.24343294"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.24343304"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.49343352"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.49343362"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05467"
                        xFract="0.06738939"
                        y3="0.62235"
                        yFract="0.06937941"
                        z3="5.36912"
                        zFract="0.24906915"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36249"
                        xFract="0.07048237"
                        y3="2.84321"
                        yFract="0.3169603"
                        z3="5.51964"
                        zFract="0.2486833"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65804"
                        xFract="0.31998863"
                        y3="0.60532"
                        yFract="0.06748091"
                        z3="5.54481"
                        zFract="0.24986925"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94388"
                        xFract="0.31952311"
                        y3="2.8520"
                        yFract="0.31794021"
                        z3="5.6787"
                        zFract="0.2487196"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.24574"
                        xFract="0.14382676"
                        y3="1.3192"
                        yFract="0.14706407"
                        z3="7.55108"
                        zFract="0.34734701"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.49208"
                        xFract="0.14093016"
                        y3="3.5409"
                        yFract="0.3947386"
                        z3="7.69741"
                        zFract="0.3469396"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84101"
                        xFract="0.3973245"
                        y3="1.27189"
                        yFract="0.14178996"
                        z3="7.71425"
                        zFract="0.34763074"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11002"
                        xFract="0.39457185"
                        y3="3.53046"
                        yFract="0.39357475"
                        z3="7.90941"
                        zFract="0.34939865"/>
                  <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"/>
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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"/>
                  <atom elementType="Cu"
                        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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                        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="3.63667"
                        xFract="0.06866151"
                        y3="5.0940"
                        yFract="0.56787778"
                        z3="5.68561"
                        zFract="0.24907299"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="6.25164"
                        xFract="0.56993366"
                        y3="0.61908"
                        yFract="0.06901488"
                        z3="5.72294"
                        zFract="0.25076116"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="4.93373"
                        xFract="0.06925003"
                        y3="7.34123"
                        yFract="0.81839839"
                        z3="5.8385"
                        zFract="0.24878588"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="7.51414"
                        xFract="0.56751741"
                        y3="2.86026"
                        yFract="0.31886103"
                        z3="5.84872"
                        zFract="0.24930566"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="6.2059"
                        xFract="0.3173198"
                        y3="5.08851"
                        yFract="0.56726576"
                        z3="5.8619"
                        zFract="0.24998061"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="8.83261"
                        xFract="0.82005552"
                        y3="0.60767"
                        yFract="0.06774289"
                        z3="5.88329"
                        zFract="0.25089324"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="7.52412"
                        xFract="0.31909578"
                        y3="7.35119"
                        yFract="0.81950873"
                        z3="5.99602"
                        zFract="0.24872165"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="10.10207"
                        xFract="0.81872355"
                        y3="2.84144"
                        yFract="0.31676299"
                        z3="5.99732"
                        zFract="0.24887602"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="4.83817"
                        xFract="0.14782411"
                        y3="5.75993"
                        yFract="0.64211548"
                        z3="7.88475"
                        zFract="0.34818242"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.4339"
                        xFract="0.64686604"
                        y3="1.29168"
                        yFract="0.14399615"
                        z3="7.91125"
                        zFract="0.34940434"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="6.09853"
                        xFract="0.14632662"
                        y3="7.98084"
                        yFract="0.88970195"
                        z3="8.00449"
                        zFract="0.34648216"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="8.7047"
                        xFract="0.64420201"
                        y3="3.55177"
                        yFract="0.39595039"
                        z3="8.0336"
                        zFract="0.34773159"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39355"
                        xFract="0.39506085"
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                        yFract="0.64166957"
                        z3="7.97504"
                        zFract="0.34507265"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="10.02475"
                        xFract="0.8973571"
                        y3="1.29082"
                        yFract="0.14390027"
                        z3="8.09839"
                        zFract="0.35075342"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="8.66047"
                        xFract="0.39284363"
                        y3="8.00122"
                        yFract="0.8919739"
                        z3="8.21901"
                        zFract="0.34917015"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.28403"
                        xFract="0.89393545"
                        y3="3.5445"
                        yFract="0.39513993"
                        z3="8.12446"
                        zFract="0.34458505"/>
                  <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"
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                        z3="4.1228"
                        zFract="0.15000418"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81018"
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                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.28107"
                        zFract="0.15000385"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815"
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                        z3="4.28107"
                        zFract="0.15000386"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644"
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                        y3="8.91134"
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                        zFract="0.150004"/>
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                        id="a57"
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                        z3="6.00082"
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                        id="a58"
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                        id="a59"
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                        id="a60"
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                        id="a61"
                        x3="9.97515"
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                        id="a62"
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                        z3="8.36084"
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                  <atom elementType="Cu"
                        id="a63"
                        x3="12.55067"
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                  <atom elementType="Cu"
                        id="a64"
                        x3="13.84477"
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                        y3="8.03234"
                        yFract="0.89544315"
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                  <atom elementType="I"
                        id="a65"
                        x3="4.47038"
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                        y3="2.59947"
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                        z3="9.97325"
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                        id="a66"
                        x3="1.25267"
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                        yFract="0.02005855"
                        z3="9.70446"
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                  <atom elementType="I"
                        id="a67"
                        x3="7.08792"
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                        id="a68"
                        x3="3.43896"
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         </module>
      </module>
   </module>
</module>
