<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-03T17:14:00.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.168434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.168434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.418434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.418434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.2434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.2434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.4934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.4934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.08304001"
                        xFract="0.06986962"
                        y3="0.62707073"
                        yFract="0.06990568"
                        z3="5.36692451"
                        zFract="0.24887589"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36225316"
                        xFract="0.07004497"
                        y3="2.85067446"
                        yFract="0.31779244"
                        z3="5.51752493"
                        zFract="0.24857179"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.6483177"
                        xFract="0.31775424"
                        y3="0.62863289"
                        yFract="0.07007983"
                        z3="5.51755908"
                        zFract="0.2485735"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.9486493"
                        xFract="0.31929261"
                        y3="2.86445293"
                        yFract="0.31932846"
                        z3="5.70343447"
                        zFract="0.24985126"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18476168"
                        xFract="0.14093706"
                        y3="1.26509089"
                        yFract="0.141032"
                        z3="7.58175404"
                        zFract="0.3490596"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51022857"
                        xFract="0.14206582"
                        y3="3.55204084"
                        yFract="0.39598058"
                        z3="7.73445057"
                        zFract="0.34861507"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.82796912"
                        xFract="0.3959059"
                        y3="1.27473542"
                        yFract="0.14210717"
                        z3="7.73470074"
                        zFract="0.34862786"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.097378"
                        xFract="0.39341628"
                        y3="3.52926316"
                        yFract="0.39344133"
                        z3="7.88478379"
                        zFract="0.34827601"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.18700384"
                        xFract="0.168434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529284"
                        xFract="0.168434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77326784"
                        xFract="0.418434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06155684"
                        xFract="0.418434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936199"
                        xFract="0.2434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765099"
                        xFract="0.2434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93562599"
                        xFract="0.4934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391499"
                        xFract="0.4934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.61746904"
                        xFract="0.06725292"
                        y3="5.08594219"
                        yFract="0.5669795"
                        z3="5.71110952"
                        zFract="0.25034414"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92264948"
                        xFract="0.06825492"
                        y3="7.33986165"
                        yFract="0.81824585"
                        z3="5.81690466"
                        zFract="0.24780193"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23142063"
                        xFract="0.31970542"
                        y3="5.08997431"
                        yFract="0.567429"
                        z3="5.83539273"
                        zFract="0.24865472"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50645745"
                        xFract="0.31909186"
                        y3="7.32051482"
                        yFract="0.81608907"
                        z3="6.00281311"
                        zFract="0.24914414"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.80393443"
                        xFract="0.14228306"
                        y3="5.80011807"
                        yFract="0.64659564"
                        z3="7.82771269"
                        zFract="0.3455248"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07384631"
                        xFract="0.14189115"
                        y3="8.01774601"
                        yFract="0.89381622"
                        z3="8.00318906"
                        zFract="0.34643041"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.3759028"
                        xFract="0.39013384"
                        y3="5.81393628"
                        yFract="0.64813609"
                        z3="8.06173791"
                        zFract="0.34911447"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66058036"
                        xFract="0.39185208"
                        y3="8.01926781"
                        yFract="0.89398587"
                        z3="8.12730708"
                        zFract="0.34481593"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295384"
                        xFract="0.668434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124284"
                        xFract="0.668434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36921784"
                        xFract="0.918434"
                        y3="1.5108934"
                        yFract="0.168434"
                        z3="1.74864426"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65750684"
                        xFract="0.918434"
                        y3="3.7534534"
                        yFract="0.418434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531199"
                        xFract="0.7434335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.23360099"
                        xFract="0.7434335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53157599"
                        xFract="0.9934335"
                        y3="2.18365692"
                        yFract="0.2434335"
                        z3="3.96451903"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986499"
                        xFract="0.9934335"
                        y3="4.42621692"
                        yFract="0.4934335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.21155967"
                        xFract="0.56691372"
                        y3="0.60369383"
                        yFract="0.06729963"
                        z3="5.71132459"
                        zFract="0.25035485"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.51742146"
                        xFract="0.56740212"
                        y3="2.8680482"
                        yFract="0.31972926"
                        z3="5.83520544"
                        zFract="0.24864598"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.81637707"
                        xFract="0.81820064"
                        y3="0.61281549"
                        yFract="0.06831651"
                        z3="5.81681429"
                        zFract="0.24779718"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0870217"
                        xFract="0.81607736"
                        y3="2.86289731"
                        yFract="0.31915504"
                        z3="6.00258334"
                        zFract="0.24913177"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42188436"
                        xFract="0.64653192"
                        y3="1.27678081"
                        yFract="0.14233519"
                        z3="7.82776855"
                        zFract="0.34552778"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.71567669"
                        xFract="0.64813241"
                        y3="3.50009911"
                        yFract="0.39019013"
                        z3="8.06094025"
                        zFract="0.34907529"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.97780244"
                        xFract="0.89380363"
                        y3="1.27308768"
                        yFract="0.14192348"
                        z3="8.00305288"
                        zFract="0.3464234"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26745942"
                        xFract="0.89393326"
                        y3="3.51569459"
                        yFract="0.39192871"
                        z3="8.12720266"
                        zFract="0.34481029"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.81670598"
                        xFract="0.56886191"
                        y3="5.10346062"
                        yFract="0.56893245"
                        z3="6.0310622"
                        zFract="0.25039806"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10481297"
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                        y3="7.33641457"
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                        z3="6.16016974"
                        zFract="0.2490393"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39476391"
                        xFract="0.81781298"
                        y3="5.10806513"
                        yFract="0.56944576"
                        z3="6.16035319"
                        zFract="0.24904737"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67663737"
                        xFract="0.81792688"
                        y3="7.33740632"
                        yFract="0.81797213"
                        z3="6.3093243"
                        zFract="0.24864919"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.97361339"
                        xFract="0.64350387"
                        y3="5.77317443"
                        yFract="0.64359197"
                        z3="8.21342"
                        zFract="0.34883857"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27154136"
                        xFract="0.64296492"
                        y3="8.04221862"
                        yFract="0.89654442"
                        z3="8.37384601"
                        zFract="0.34886785"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58805762"
                        xFract="0.8965002"
                        y3="5.76827085"
                        yFract="0.64304532"
                        z3="8.37379362"
                        zFract="0.3488643"/>
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                        y3="8.03067473"
                        yFract="0.89525751"
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a21" order="S"/>
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               </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="3">PAW_PBE Cu 05Jan2001|PAW_PBE I 08Apr2002|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu I H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 126.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</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="1.08304"
                           xFract="0.06986966"
                           y3="0.62707"
                           yFract="0.0699056"
                           z3="5.36692"
                           zFract="0.24887568"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36225"
                           xFract="0.07004491"
                           y3="2.85067"
                           yFract="0.31779194"
                           z3="5.51752"
                           zFract="0.24857157"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64832"
                           xFract="0.31775462"
                           y3="0.62863"
                           yFract="0.07007951"
                           z3="5.51756"
                           zFract="0.24857354"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94865"
                           xFract="0.31929284"
                           y3="2.86445"
                           yFract="0.31932813"
                           z3="5.70343"
                           zFract="0.24985105"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18476"
                           xFract="0.14093695"
                           y3="1.26509"
                           yFract="0.1410319"
                           z3="7.58175"
                           zFract="0.34905942"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51023"
                           xFract="0.14206601"
                           y3="3.55204"
                           yFract="0.39598049"
                           z3="7.73445"
                           zFract="0.34861504"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82797"
                           xFract="0.39590573"
                           y3="1.27474"
                           yFract="0.14210768"
                           z3="7.7347"
                           zFract="0.34862782"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09738"
                           xFract="0.39341665"
                           y3="3.52926"
                           yFract="0.39344098"
                           z3="7.88478"
                           zFract="0.34827583"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61747"
                           xFract="0.06725313"
                           y3="5.08594"
                           yFract="0.56697926"
                           z3="5.71111"
                           zFract="0.25034416"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92265"
                           xFract="0.06825506"
                           y3="7.33986"
                           yFract="0.81824567"
                           z3="5.8169"
                           zFract="0.24780171"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23142"
                           xFract="0.3197056"
                           y3="5.08997"
                           yFract="0.56742852"
                           z3="5.83539"
                           zFract="0.2486546"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50646"
                           xFract="0.31909237"
                           y3="7.32051"
                           yFract="0.81608853"
                           z3="6.00281"
                           zFract="0.24914399"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80393"
                           xFract="0.14228253"
                           y3="5.80012"
                           yFract="0.64659585"
                           z3="7.82771"
                           zFract="0.34552468"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07385"
                           xFract="0.14189129"
                           y3="8.01775"
                           yFract="0.89381666"
                           z3="8.00319"
                           zFract="0.34643044"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3759"
                           xFract="0.39013336"
                           y3="5.81394"
                           yFract="0.6481365"
                           z3="8.06174"
                           zFract="0.34911457"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66058"
                           xFract="0.39185192"
                           y3="8.01927"
                           yFract="0.89398611"
                           z3="8.12731"
                           zFract="0.34481607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08216"
                           xFract="0.06980792"
                           y3="0.62665"
                           yFract="0.06985878"
                           z3="5.36791"
                           zFract="0.2489256"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36255"
                           xFract="0.07004504"
                           y3="2.85119"
                           yFract="0.31784991"
                           z3="5.51813"
                           zFract="0.2485986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64823"
                           xFract="0.31775758"
                           y3="0.62842"
                           yFract="0.0700561"
                           z3="5.5175"
                           zFract="0.24857132"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94866"
                           xFract="0.31933157"
                           y3="2.86377"
                           yFract="0.31925233"
                           z3="5.70236"
                           zFract="0.24980171"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18507"
                           xFract="0.14093637"
                           y3="1.26564"
                           yFract="0.14109321"
                           z3="7.58161"
                           zFract="0.349051"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51193"
                           xFract="0.14213982"
                           y3="3.55367"
                           yFract="0.3961622"
                           z3="7.73749"
                           zFract="0.34875075"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82788"
                           xFract="0.39594534"
                           y3="1.27387"
                           yFract="0.14201069"
                           z3="7.73453"
                           zFract="0.34862151"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09582"
                           xFract="0.3932392"
                           y3="3.52974"
                           yFract="0.39349449"
                           z3="7.88661"
                           zFract="0.34836581"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6173"
                           xFract="0.0671995"
                           y3="5.08661"
                           yFract="0.56705395"
                           z3="5.70984"
                           zFract="0.25028366"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92174"
                           xFract="0.06816821"
                           y3="7.33984"
                           yFract="0.81824344"
                           z3="5.81587"
                           zFract="0.24775581"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23205"
                           xFract="0.31977649"
                           y3="5.08979"
                           yFract="0.56740845"
                           z3="5.83257"
                           zFract="0.24852012"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5074"
                           xFract="0.31916325"
                           y3="7.32087"
                           yFract="0.81612867"
                           z3="6.0009"
                           zFract="0.24905062"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8032"
                           xFract="0.14227249"
                           y3="5.79903"
                           yFract="0.64647434"
                           z3="7.83191"
                           zFract="0.34572664"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07376"
                           xFract="0.14171044"
                           y3="8.02085"
                           yFract="0.89416225"
                           z3="8.0031"
                           zFract="0.34642128"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3798"
                           xFract="0.39057255"
                           y3="5.81282"
                           yFract="0.64801165"
                           z3="8.06212"
                           zFract="0.3491231"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66171"
                           xFract="0.39192339"
                           y3="8.01995"
                           yFract="0.89406192"
                           z3="8.12741"
                           zFract="0.34481638"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21198"
                           xFract="0.56694179"
                           y3="0.60392"
                           yFract="0.06732484"
                           z3="5.71198"
                           zFract="0.25038416"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51642"
                           xFract="0.56727911"
                           y3="2.86852"
                           yFract="0.31978186"
                           z3="5.83436"
                           zFract="0.24860822"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81668"
                           xFract="0.81827299"
                           y3="0.61204"
                           yFract="0.06823006"
                           z3="5.81484"
                           zFract="0.24770451"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08778"
                           xFract="0.81611775"
                           y3="2.86349"
                           yFract="0.31922111"
                           z3="6.00045"
                           zFract="0.24902801"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4212"
                           xFract="0.64647747"
                           y3="1.27657"
                           yFract="0.14231169"
                           z3="7.8292"
                           zFract="0.3455976"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.71494"
                           xFract="0.64788789"
                           y3="3.50322"
                           yFract="0.39053805"
                           z3="8.06177"
                           zFract="0.34911133"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97933"
                           xFract="0.89400614"
                           y3="1.2721"
                           yFract="0.14181337"
                           z3="8.00397"
                           zFract="0.34646388"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26869"
                           xFract="0.89401748"
                           y3="3.51632"
                           yFract="0.39199843"
                           z3="8.12703"
                           zFract="0.34479755"/>
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                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           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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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.81636"
                           xFract="0.56884072"
                           y3="5.10324"
                           yFract="0.56890786"
                           z3="6.03198"
                           zFract="0.2504427"/>
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                           id="a58"
                           x3="10.10444"
                           xFract="0.56933418"
                           y3="7.33655"
                           yFract="0.81787667"
                           z3="6.16033"
                           zFract="0.24904771"/>
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                           x3="11.3949"
                           xFract="0.81784641"
                           y3="5.1077"
                           yFract="0.56940505"
                           z3="6.16067"
                           zFract="0.24906252"/>
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                           xFract="0.81796325"
                           y3="7.3374"
                           yFract="0.81797143"
                           z3="6.3101"
                           zFract="0.2486847"/>
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                           xFract="0.64351021"
                           y3="5.77295"
                           yFract="0.64356695"
                           z3="8.21327"
                           zFract="0.34883206"/>
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                           x3="11.27162"
                           xFract="0.64296911"
                           y3="8.04228"
                           yFract="0.89655126"
                           z3="8.3738"
                           zFract="0.34886535"/>
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                           x3="12.58709"
                           xFract="0.89637284"
                           y3="5.76888"
                           yFract="0.64311323"
                           z3="8.37348"
                           zFract="0.34885129"/>
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                           xFract="0.89511974"
                           y3="8.03023"
                           yFract="0.89520793"
                           z3="8.47171"
                           zFract="0.34599497"/>
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                           xFract="0.21626052"
                           y3="1.93686"
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                           xFract="0.72199412"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.4">
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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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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.07953"
                           xFract="0.06962366"
                           y3="0.62539"
                           yFract="0.06971831"
                           z3="5.37088"
                           zFract="0.24907532"/>
                     <atom elementType="Cu"
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                           x3="2.36345"
                           xFract="0.07004541"
                           y3="2.85275"
                           yFract="0.31802382"
                           z3="5.51994"
                           zFract="0.24867874"/>
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                           x3="3.64795"
                           xFract="0.31776606"
                           y3="0.62778"
                           yFract="0.06998475"
                           z3="5.51734"
                           zFract="0.24856566"/>
                     <atom elementType="Cu"
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                           x3="4.94868"
                           xFract="0.31944623"
                           y3="2.86174"
                           yFract="0.31902602"
                           z3="5.69912"
                           zFract="0.24965228"/>
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                           x3="2.1860"
                           xFract="0.14093409"
                           y3="1.2673"
                           yFract="0.14127827"
                           z3="7.58117"
                           zFract="0.3490248"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51704"
                           xFract="0.14236334"
                           y3="3.55854"
                           yFract="0.3967051"
                           z3="7.74662"
                           zFract="0.34915834"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82762"
                           xFract="0.39606459"
                           y3="1.27127"
                           yFract="0.14172085"
                           z3="7.7340"
                           zFract="0.34860162"/>
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                           id="a16"
                           x3="6.09114"
                           xFract="0.3927074"
                           y3="3.53117"
                           yFract="0.3936539"
                           z3="7.89208"
                           zFract="0.34863484"/>
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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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                           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"/>
                     <atom elementType="Cu"
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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="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           y3="5.08862"
                           yFract="0.56727802"
                           z3="5.70604"
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                           id="a26"
                           x3="4.9190"
                           xFract="0.06790612"
                           y3="7.33979"
                           yFract="0.81823786"
                           z3="5.81275"
                           zFract="0.24761669"/>
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                           x3="6.23392"
                           xFract="0.31998891"
                           y3="5.08922"
                           yFract="0.56734491"
                           z3="5.82411"
                           zFract="0.24811679"/>
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                           x3="7.51024"
                           xFract="0.31937836"
                           y3="7.32194"
                           yFract="0.81624795"
                           z3="5.99516"
                           zFract="0.24877"/>
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                           x3="4.80098"
                           xFract="0.14224004"
                           y3="5.79575"
                           yFract="0.64610869"
                           z3="7.84451"
                           zFract="0.34633261"/>
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                           x3="6.0735"
                           xFract="0.14116776"
                           y3="8.03017"
                           yFract="0.89520124"
                           z3="8.00283"
                           zFract="0.34639373"/>
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                           x3="7.39148"
                           xFract="0.39188818"
                           y3="5.80946"
                           yFract="0.64763708"
                           z3="8.06325"
                           zFract="0.34914829"/>
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                           x3="8.66509"
                           xFract="0.39213628"
                           y3="8.0220"
                           yFract="0.89429045"
                           z3="8.12771"
                           zFract="0.34481735"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="3.48969"
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                           y3="2.18366"
                           yFract="0.24343384"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06671689"
                           y3="5.09262"
                           yFract="0.56772394"
                           z3="5.69842"
                           zFract="0.24973961"/>
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                           xFract="0.06738196"
                           y3="7.33969"
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                           z3="5.80652"
                           zFract="0.24733893"/>
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                           y3="5.08809"
                           yFract="0.56721894"
                           z3="5.80719"
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                           xFract="0.31980802"
                           y3="7.32409"
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                           z3="5.98368"
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                           z3="7.86972"
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                           zFract="0.34633913"/>
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                           y3="5.80276"
                           yFract="0.64689016"
                           z3="8.06551"
                           zFract="0.34919858"/>
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                           y3="8.0261"
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                           y3="1.51089"
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                           zFract="0.05000415"/>
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                           z3="1.90692"
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                           y3="4.42622"
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                           z3="3.96452"
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                           z3="4.1228"
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                           z3="5.82678"
                           zFract="0.24826984"/>
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                           zFract="0.24809283"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.06376"
                           xFract="0.06851852"
                           y3="0.61784"
                           yFract="0.06887664"
                           z3="5.38869"
                           zFract="0.24997317"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36883"
                           xFract="0.07004624"
                           y3="2.8621"
                           yFract="0.31906616"
                           z3="5.5308"
                           zFract="0.24915964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6463"
                           xFract="0.31781814"
                           y3="0.62397"
                           yFract="0.06956001"
                           z3="5.51635"
                           zFract="0.2485301"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94881"
                           xFract="0.32013683"
                           y3="2.84953"
                           yFract="0.31766486"
                           z3="5.67972"
                           zFract="0.24875759"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19158"
                           xFract="0.14092039"
                           y3="1.27726"
                           yFract="0.14238861"
                           z3="7.57854"
                           zFract="0.34886806"/>
                     <atom elementType="Cu"
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                           x3="3.54771"
                           xFract="0.14370375"
                           y3="3.58779"
                           yFract="0.39996589"
                           z3="7.8014"
                           zFract="0.35160385"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82605"
                           xFract="0.39678022"
                           y3="1.25565"
                           yFract="0.13997953"
                           z3="7.73085"
                           zFract="0.34848371"/>
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                           id="a16"
                           x3="6.06305"
                           xFract="0.38951619"
                           y3="3.53974"
                           yFract="0.39460929"
                           z3="7.92489"
                           zFract="0.35024856"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61372"
                           xFract="0.06607434"
                           y3="5.10064"
                           yFract="0.56861801"
                           z3="5.6832"
                           zFract="0.24901449"/>
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                           id="a26"
                           x3="4.90257"
                           xFract="0.06633458"
                           y3="7.33949"
                           yFract="0.81820442"
                           z3="5.79405"
                           zFract="0.2467829"/>
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                           id="a27"
                           x3="6.24516"
                           xFract="0.32126367"
                           y3="5.08583"
                           yFract="0.56696699"
                           z3="5.77336"
                           zFract="0.24569718"/>
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                           id="a28"
                           x3="7.52727"
                           xFract="0.32066749"
                           y3="7.32837"
                           yFract="0.81696476"
                           z3="5.96071"
                           zFract="0.24708582"/>
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                           id="a29"
                           x3="4.78771"
                           xFract="0.14204737"
                           y3="5.77612"
                           yFract="0.64392034"
                           z3="7.92012"
                           zFract="0.34996866"/>
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                           x3="6.07194"
                           xFract="0.13791388"
                           y3="8.08605"
                           yFract="0.90143073"
                           z3="8.00123"
                           zFract="0.34622947"/>
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                           x3="7.4616"
                           xFract="0.39978358"
                           y3="5.78934"
                           yFract="0.6453941"
                           z3="8.07004"
                           zFract="0.34929971"/>
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                           x3="8.68537"
                           xFract="0.3934136"
                           y3="8.0343"
                           yFract="0.89566165"
                           z3="8.12954"
                           zFract="0.34482458"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22083"
                           xFract="0.56753794"
                           y3="0.60859"
                           yFract="0.06784545"
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                           z3="3.48969"
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                           z3="3.96452"
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           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"/>
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                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           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="1.06985"
                           xFract="0.06889619"
                           y3="0.62164"
                           yFract="0.06930026"
                           z3="5.38053"
                           zFract="0.24956451"/>
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                           x3="2.36878"
                           xFract="0.07022466"
                           y3="2.8588"
                           yFract="0.31869827"
                           z3="5.52844"
                           zFract="0.24905403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64618"
                           xFract="0.31770991"
                           y3="0.62571"
                           yFract="0.06975399"
                           z3="5.51603"
                           zFract="0.24851245"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94737"
                           xFract="0.31974552"
                           y3="2.85407"
                           yFract="0.31817097"
                           z3="5.68841"
                           zFract="0.24916389"/>
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                           id="a13"
                           x3="2.1924"
                           xFract="0.14101964"
                           y3="1.2769"
                           yFract="0.14234848"
                           z3="7.57952"
                           zFract="0.3489125"/>
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                           id="a14"
                           x3="3.53091"
                           xFract="0.14283168"
                           y3="3.57425"
                           yFract="0.39845645"
                           z3="7.77956"
                           zFract="0.35064519"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82628"
                           xFract="0.39641763"
                           y3="1.26258"
                           yFract="0.14075209"
                           z3="7.73224"
                           zFract="0.34853701"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08013"
                           xFract="0.39142488"
                           y3="3.5351"
                           yFract="0.39409202"
                           z3="7.91288"
                           zFract="0.34964076"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.61647"
                           xFract="0.06658728"
                           y3="5.09619"
                           yFract="0.56812192"
                           z3="5.69415"
                           zFract="0.24953027"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91027"
                           xFract="0.06722495"
                           y3="7.33686"
                           yFract="0.81791123"
                           z3="5.80399"
                           zFract="0.24723374"/>
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                           x3="6.2394"
                           xFract="0.32053251"
                           y3="5.08897"
                           yFract="0.56731704"
                           z3="5.79622"
                           zFract="0.24678639"/>
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                           id="a28"
                           x3="7.52001"
                           xFract="0.32009565"
                           y3="7.32603"
                           yFract="0.8167039"
                           z3="5.97549"
                           zFract="0.24780755"/>
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                           x3="4.79705"
                           xFract="0.14146476"
                           y3="5.80287"
                           yFract="0.64690242"
                           z3="7.88589"
                           zFract="0.34828311"/>
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                           x3="6.07418"
                           xFract="0.13981856"
                           y3="8.05565"
                           yFract="0.89804175"
                           z3="8.00334"
                           zFract="0.34637326"/>
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                           x3="7.42758"
                           xFract="0.39579369"
                           y3="5.80197"
                           yFract="0.64680209"
                           z3="8.07211"
                           zFract="0.34947438"/>
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                           x3="8.67762"
                           xFract="0.39291046"
                           y3="8.02987"
                           yFract="0.8951678"
                           z3="8.12836"
                           zFract="0.3447987"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.21907"
                           xFract="0.56746499"
                           y3="0.60684"
                           yFract="0.06765036"
                           z3="5.7218"
                           zFract="0.25082184"/>
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                           id="a42"
                           x3="7.5026"
                           xFract="0.56561724"
                           y3="2.87439"
                           yFract="0.32043624"
                           z3="5.82588"
                           zFract="0.24823847"/>
                     <atom elementType="Cu"
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                           x3="8.82032"
                           xFract="0.81910519"
                           y3="0.60339"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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"/>
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                           x3="1.06537"
                           xFract="0.06837983"
                           y3="0.62314"
                           yFract="0.06946748"
                           z3="5.38209"
                           zFract="0.24964849"/>
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                           x3="2.37901"
                           xFract="0.07097032"
                           y3="2.86318"
                           yFract="0.31918655"
                           z3="5.53769"
                           zFract="0.24945333"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64281"
                           xFract="0.31739692"
                           y3="0.62548"
                           yFract="0.06972835"
                           z3="5.51229"
                           zFract="0.24834622"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94233"
                           xFract="0.31943159"
                           y3="2.85095"
                           yFract="0.31782316"
                           z3="5.6908"
                           zFract="0.24929634"/>
                     <atom elementType="Cu"
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                           x3="2.20374"
                           xFract="0.14127841"
                           y3="1.29198"
                           yFract="0.14402959"
                           z3="7.57629"
                           zFract="0.3487023"/>
                     <atom elementType="Cu"
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                           x3="3.51607"
                           xFract="0.14150602"
                           y3="3.57229"
                           yFract="0.39823795"
                           z3="7.78765"
                           zFract="0.35107273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82624"
                           xFract="0.39632158"
                           y3="1.26424"
                           yFract="0.14093714"
                           z3="7.73248"
                           zFract="0.34854567"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09632"
                           xFract="0.39286938"
                           y3="3.53727"
                           yFract="0.39433393"
                           z3="7.92696"
                           zFract="0.35025428"/>
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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="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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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="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06699259"
                           y3="5.09991"
                           yFract="0.56853663"
                           z3="5.70027"
                           zFract="0.24979435"/>
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                           id="a26"
                           x3="4.91236"
                           xFract="0.06784457"
                           y3="7.32934"
                           yFract="0.8170729"
                           z3="5.80668"
                           zFract="0.2473671"/>
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                           x3="6.23672"
                           xFract="0.31996248"
                           y3="5.09457"
                           yFract="0.56794133"
                           z3="5.80084"
                           zFract="0.24700261"/>
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                           x3="7.52176"
                           xFract="0.32014931"
                           y3="7.32811"
                           yFract="0.81693578"
                           z3="5.97495"
                           zFract="0.24777357"/>
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                           x3="4.80429"
                           xFract="0.13916538"
                           y3="5.85688"
                           yFract="0.65292344"
                           z3="7.88826"
                           zFract="0.34828376"/>
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                           x3="6.08388"
                           xFract="0.14099443"
                           y3="8.05136"
                           yFract="0.8975635"
                           z3="8.00365"
                           zFract="0.34636705"/>
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                           x3="7.4198"
                           xFract="0.39439359"
                           y3="5.81364"
                           yFract="0.64810306"
                           z3="8.09665"
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                           xFract="0.39316298"
                           y3="8.03474"
                           yFract="0.89571071"
                           z3="8.12647"
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22584"
                           xFract="0.56809109"
                           y3="0.60735"
                           yFract="0.06770722"
                           z3="5.72868"
                           zFract="0.25112584"/>
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                           x3="7.49916"
                           xFract="0.5652886"
                           y3="2.87432"
                           yFract="0.32042844"
                           z3="5.83753"
                           zFract="0.2487978"/>
                     <atom elementType="Cu"
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                           x3="8.81979"
                           xFract="0.81872743"
                           y3="0.60927"
                           yFract="0.06792126"
                           z3="5.78683"
                           zFract="0.24637951"/>
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                           id="a44"
                           x3="10.09591"
                           xFract="0.81636998"
                           y3="2.8731"
                           yFract="0.32029243"
                           z3="5.97381"
                           zFract="0.24773243"/>
                     <atom elementType="Cu"
                           id="a45"
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                           xFract="0.64582891"
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06408"
                           xFract="0.06815685"
                           y3="0.62491"
                           yFract="0.0696648"
                           z3="5.38439"
                           zFract="0.2497577"/>
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                           x3="2.38579"
                           xFract="0.07147965"
                           y3="2.86581"
                           yFract="0.31947975"
                           z3="5.54018"
                           zFract="0.24954677"/>
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                           id="a11"
                           x3="3.64118"
                           xFract="0.31724936"
                           y3="0.6253"
                           yFract="0.06970828"
                           z3="5.50894"
                           zFract="0.24819328"/>
                     <atom elementType="Cu"
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                           x3="4.94015"
                           xFract="0.31915978"
                           y3="2.85205"
                           yFract="0.31794579"
                           z3="5.6997"
                           zFract="0.24972042"/>
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                           x3="2.20621"
                           xFract="0.14123341"
                           y3="1.29709"
                           yFract="0.14459925"
                           z3="7.57031"
                           zFract="0.34840469"/>
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                           x3="3.49748"
                           xFract="0.1400561"
                           y3="3.56604"
                           yFract="0.3975412"
                           z3="7.77894"
                           zFract="0.35072613"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82984"
                           xFract="0.39628141"
                           y3="1.27123"
                           yFract="0.14171639"
                           z3="7.73367"
                           zFract="0.34857972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10734"
                           xFract="0.39339319"
                           y3="3.54702"
                           yFract="0.39542086"
                           z3="7.93632"
                           zFract="0.35064752"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06753492"
                           y3="5.10024"
                           yFract="0.56857342"
                           z3="5.71358"
                           zFract="0.25040462"/>
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                           xFract="0.06824419"
                           y3="7.3313"
                           yFract="0.8172914"
                           z3="5.80482"
                           zFract="0.24726095"/>
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                           x3="6.23371"
                           xFract="0.31954546"
                           y3="5.09684"
                           yFract="0.56819438"
                           z3="5.81926"
                           zFract="0.247876"/>
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                           xFract="0.32003341"
                           y3="7.32823"
                           yFract="0.81694916"
                           z3="5.98393"
                           zFract="0.24820003"/>
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                           x3="4.79929"
                           xFract="0.13849158"
                           y3="5.86031"
                           yFract="0.65330582"
                           z3="7.88452"
                           zFract="0.34811612"/>
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                           x3="6.09643"
                           xFract="0.14111694"
                           y3="8.0710"
                           yFract="0.89975296"
                           z3="7.99449"
                           zFract="0.34586615"/>
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                           x3="7.40873"
                           xFract="0.39303142"
                           y3="5.8189"
                           yFract="0.64868944"
                           z3="8.11791"
                           zFract="0.35165995"/>
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                           x3="8.68314"
                           xFract="0.39306199"
                           y3="8.03675"
                           yFract="0.89593478"
                           z3="8.12424"
                           zFract="0.34457703"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22916"
                           xFract="0.56839758"
                           y3="0.60761"
                           yFract="0.0677362"
                           z3="5.73335"
                           zFract="0.25133601"/>
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                           x3="7.49962"
                           xFract="0.56532141"
                           y3="2.87453"
                           yFract="0.32045185"
                           z3="5.85054"
                           zFract="0.24940954"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81921"
                           xFract="0.81829931"
                           y3="0.61597"
                           yFract="0.06866817"
                           z3="5.79377"
                           zFract="0.24669721"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09218"
                           xFract="0.81601719"
                           y3="2.87296"
                           yFract="0.32027683"
                           z3="5.9851"
                           zFract="0.24827575"/>
                     <atom elementType="Cu"
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                           x3="7.41714"
                           xFract="0.64568797"
                           y3="1.28372"
                           yFract="0.14310877"
                           z3="7.86461"
                           zFract="0.34726694"/>
                     <atom elementType="Cu"
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                           x3="8.70148"
                           xFract="0.64597206"
                           y3="3.51429"
                           yFract="0.39177213"
                           z3="8.12136"
                           zFract="0.35194132"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.14">
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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"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.07211"
                           xFract="0.06855434"
                           y3="0.63173"
                           yFract="0.07042509"
                           z3="5.3653"
                           zFract="0.24882305"/>
                     <atom elementType="Cu"
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                           x3="2.38118"
                           xFract="0.07098072"
                           y3="2.86677"
                           yFract="0.31958677"
                           z3="5.52782"
                           zFract="0.2489757"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64613"
                           xFract="0.31773507"
                           y3="0.62517"
                           yFract="0.06969379"
                           z3="5.50798"
                           zFract="0.24813395"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94892"
                           xFract="0.31982649"
                           y3="2.85531"
                           yFract="0.31830921"
                           z3="5.70773"
                           zFract="0.25006828"/>
                     <atom elementType="Cu"
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                           x3="2.21037"
                           xFract="0.1415178"
                           y3="1.29921"
                           yFract="0.14483559"
                           z3="7.56554"
                           zFract="0.34816424"/>
                     <atom elementType="Cu"
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                           x3="3.48765"
                           xFract="0.14011044"
                           y3="3.54795"
                           yFract="0.39552453"
                           z3="7.76907"
                           zFract="0.35031934"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83273"
                           xFract="0.39587607"
                           y3="1.28356"
                           yFract="0.14309093"
                           z3="7.7402"
                           zFract="0.34885867"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09969"
                           xFract="0.3919157"
                           y3="3.56031"
                           yFract="0.39690242"
                           z3="7.94912"
                           zFract="0.35125091"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63008"
                           xFract="0.06743364"
                           y3="5.10464"
                           yFract="0.56906393"
                           z3="5.71422"
                           zFract="0.25042318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91717"
                           xFract="0.06752487"
                           y3="7.34347"
                           yFract="0.81864811"
                           z3="5.8012"
                           zFract="0.24707125"/>
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                           id="a27"
                           x3="6.23849"
                           xFract="0.32015356"
                           y3="5.09421"
                           yFract="0.56790119"
                           z3="5.83172"
                           zFract="0.24845408"/>
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                           id="a28"
                           x3="7.52307"
                           xFract="0.32061468"
                           y3="7.32201"
                           yFract="0.81625575"
                           z3="5.99096"
                           zFract="0.24853484"/>
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                           x3="4.79175"
                           xFract="0.13867011"
                           y3="5.84397"
                           yFract="0.65148424"
                           z3="7.88798"
                           zFract="0.3483283"/>
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                           x3="6.09864"
                           xFract="0.14220574"
                           y3="8.05524"
                           yFract="0.89799604"
                           z3="8.00256"
                           zFract="0.34626659"/>
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                           x3="7.40218"
                           xFract="0.39233108"
                           y3="5.82011"
                           yFract="0.64882433"
                           z3="8.14431"
                           zFract="0.35292158"/>
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                           id="a32"
                           x3="8.68738"
                           xFract="0.39336134"
                           y3="8.03874"
                           yFract="0.89615662"
                           z3="8.12509"
                           zFract="0.34460154"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
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                           x3="6.22534"
                           xFract="0.56792003"
                           y3="0.60956"
                           yFract="0.06795359"
                           z3="5.73085"
                           zFract="0.2512259"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50036"
                           xFract="0.56506309"
                           y3="2.88047"
                           yFract="0.32111404"
                           z3="5.8565"
                           zFract="0.2496785"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81885"
                           xFract="0.81805627"
                           y3="0.61972"
                           yFract="0.06908622"
                           z3="5.79181"
                           zFract="0.24659957"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08934"
                           xFract="0.81542614"
                           y3="2.87866"
                           yFract="0.32091226"
                           z3="5.99039"
                           zFract="0.24852384"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41212"
                           xFract="0.64533266"
                           y3="1.28138"
                           yFract="0.14284791"
                           z3="7.86593"
                           zFract="0.34734757"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70738"
                           xFract="0.64689889"
                           y3="3.50787"
                           yFract="0.39105643"
                           z3="8.14459"
                           zFract="0.3530303"/>
                     <atom elementType="Cu"
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                           x3="10.00984"
                           xFract="0.89646281"
                           y3="1.28097"
                           yFract="0.1428022"
                           z3="8.00273"
                           zFract="0.34630257"/>
                     <atom elementType="Cu"
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                           x3="11.28101"
                           xFract="0.89404668"
                           y3="3.53724"
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.16">
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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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                           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="1.07572"
                           xFract="0.06894773"
                           y3="0.63093"
                           yFract="0.07033591"
                           z3="5.36716"
                           zFract="0.24890167"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37489"
                           xFract="0.07031439"
                           y3="2.86782"
                           yFract="0.31970382"
                           z3="5.51957"
                           zFract="0.24860312"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65232"
                           xFract="0.31818293"
                           y3="0.62788"
                           yFract="0.0699959"
                           z3="5.5107"
                           zFract="0.24823981"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95448"
                           xFract="0.32015737"
                           y3="2.85903"
                           yFract="0.31872391"
                           z3="5.70707"
                           zFract="0.25001491"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19908"
                           xFract="0.14075743"
                           y3="1.29325"
                           yFract="0.14417117"
                           z3="7.55115"
                           zFract="0.34752829"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49259"
                           xFract="0.14088561"
                           y3="3.54259"
                           yFract="0.394927"
                           z3="7.76779"
                           zFract="0.35025369"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83581"
                           xFract="0.39595334"
                           y3="1.28753"
                           yFract="0.14353351"
                           z3="7.74555"
                           zFract="0.34909541"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09296"
                           xFract="0.39124849"
                           y3="3.56061"
                           yFract="0.39693587"
                           z3="7.95933"
                           zFract="0.35175123"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62812"
                           xFract="0.06707925"
                           y3="5.10761"
                           yFract="0.56939502"
                           z3="5.70499"
                           zFract="0.24998869"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91818"
                           xFract="0.06740149"
                           y3="7.34745"
                           yFract="0.8190918"
                           z3="5.8067"
                           zFract="0.24732101"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24213"
                           xFract="0.32030496"
                           y3="5.09782"
                           yFract="0.56830364"
                           z3="5.82904"
                           zFract="0.24831119"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5241"
                           xFract="0.32092803"
                           y3="7.31816"
                           yFract="0.81582656"
                           z3="5.99449"
                           zFract="0.24870473"/>
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                           id="a29"
                           x3="4.78774"
                           xFract="0.1379332"
                           y3="5.85026"
                           yFract="0.65218545"
                           z3="7.88735"
                           zFract="0.34829966"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09017"
                           xFract="0.14134201"
                           y3="8.05605"
                           yFract="0.89808634"
                           z3="8.00014"
                           zFract="0.34617557"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.40314"
                           xFract="0.39240944"
                           y3="5.82037"
                           yFract="0.64885332"
                           z3="8.16356"
                           zFract="0.353826"/>
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                           id="a32"
                           x3="8.69162"
                           xFract="0.39358406"
                           y3="8.04211"
                           yFract="0.89653231"
                           z3="8.12973"
                           zFract="0.34480246"/>
                     <atom elementType="Cu"
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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="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22157"
                           xFract="0.56754062"
                           y3="0.60983"
                           yFract="0.06798369"
                           z3="5.72957"
                           zFract="0.25117598"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50269"
                           xFract="0.56510673"
                           y3="2.88374"
                           yFract="0.32147858"
                           z3="5.85921"
                           zFract="0.24979409"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81841"
                           xFract="0.8177222"
                           y3="0.62497"
                           yFract="0.06967149"
                           z3="5.7846"
                           zFract="0.24625212"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08603"
                           xFract="0.81475689"
                           y3="2.88495"
                           yFract="0.32161347"
                           z3="5.98656"
                           zFract="0.24834231"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40533"
                           xFract="0.64451138"
                           y3="1.28435"
                           yFract="0.143179"
                           z3="7.86587"
                           zFract="0.34735937"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70694"
                           xFract="0.64698796"
                           y3="3.5055"
                           yFract="0.39079222"
                           z3="8.15621"
                           zFract="0.35358341"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01559"
                           xFract="0.89732017"
                           y3="1.27554"
                           yFract="0.14219686"
                           z3="7.99891"
                           zFract="0.34611493"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2775"
                           xFract="0.89338586"
                           y3="3.54303"
                           yFract="0.39497605"
                           z3="8.11713"
                           zFract="0.34426074"/>
                     <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"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <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>
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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="1.0733"
                           xFract="0.06907586"
                           y3="0.62441"
                           yFract="0.06960906"
                           z3="5.37007"
                           zFract="0.24905675"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37389"
                           xFract="0.07004392"
                           y3="2.87095"
                           yFract="0.32005275"
                           z3="5.52313"
                           zFract="0.24876863"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6556"
                           xFract="0.31827509"
                           y3="0.63193"
                           yFract="0.07044739"
                           z3="5.51272"
                           zFract="0.24831882"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95292"
                           xFract="0.31971226"
                           y3="2.86433"
                           yFract="0.31931476"
                           z3="5.70328"
                           zFract="0.24983186"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1932"
                           xFract="0.14018015"
                           y3="1.29341"
                           yFract="0.14418901"
                           z3="7.54064"
                           zFract="0.34704945"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50107"
                           xFract="0.14131994"
                           y3="3.54953"
                           yFract="0.39570067"
                           z3="7.7689"
                           zFract="0.35026997"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83416"
                           xFract="0.39598376"
                           y3="1.28411"
                           yFract="0.14315225"
                           z3="7.74842"
                           zFract="0.3492412"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09043"
                           xFract="0.3911944"
                           y3="3.55718"
                           yFract="0.39655349"
                           z3="7.96489"
                           zFract="0.35202641"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62608"
                           xFract="0.06688039"
                           y3="5.10764"
                           yFract="0.56939837"
                           z3="5.70074"
                           zFract="0.24979414"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92112"
                           xFract="0.06788726"
                           y3="7.34382"
                           yFract="0.81868713"
                           z3="5.80579"
                           zFract="0.24727568"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23892"
                           xFract="0.31964204"
                           y3="5.10417"
                           yFract="0.56901153"
                           z3="5.82548"
                           zFract="0.24814199"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52597"
                           xFract="0.32095164"
                           y3="7.32099"
                           yFract="0.81614204"
                           z3="6.00014"
                           zFract="0.24896101"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79005"
                           xFract="0.13862851"
                           y3="5.84176"
                           yFract="0.65123787"
                           z3="7.89562"
                           zFract="0.34869712"/>
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                           id="a30"
                           x3="6.0882"
                           xFract="0.14146311"
                           y3="8.05044"
                           yFract="0.89746094"
                           z3="8.00028"
                           zFract="0.34619723"/>
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                           x3="7.39842"
                           xFract="0.39144174"
                           y3="5.82958"
                           yFract="0.64988005"
                           z3="8.17611"
                           zFract="0.35441597"/>
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                           id="a32"
                           x3="8.68914"
                           xFract="0.39310777"
                           y3="8.04637"
                           yFract="0.89700721"
                           z3="8.13503"
                           zFract="0.34505239"/>
                     <atom elementType="Cu"
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22293"
                           xFract="0.56767097"
                           y3="0.60985"
                           yFract="0.06798592"
                           z3="5.73082"
                           zFract="0.25123096"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50284"
                           xFract="0.56507403"
                           y3="2.88459"
                           yFract="0.32157334"
                           z3="5.86277"
                           zFract="0.24996009"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81715"
                           xFract="0.81735606"
                           y3="0.62937"
                           yFract="0.070162"
                           z3="5.78461"
                           zFract="0.24624888"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08327"
                           xFract="0.81436071"
                           y3="2.88728"
                           yFract="0.32187322"
                           z3="5.98456"
                           zFract="0.24825208"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41113"
                           xFract="0.64487545"
                           y3="1.28789"
                           yFract="0.14357364"
                           z3="7.86616"
                           zFract="0.3473504"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70475"
                           xFract="0.64750817"
                           y3="3.49232"
                           yFract="0.38932292"
                           z3="8.15627"
                           zFract="0.35361457"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00303"
                           xFract="0.8960061"
                           y3="1.27734"
                           yFract="0.14239753"
                           z3="7.99831"
                           zFract="0.34611988"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28422"
                           xFract="0.89398991"
                           y3="3.54385"
                           yFract="0.39506747"
                           z3="8.11416"
                           zFract="0.34409995"/>
                     <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"
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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="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06932"
                           xFract="0.06883885"
                           y3="0.62175"
                           yFract="0.06931253"
                           z3="5.36987"
                           zFract="0.24906324"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37465"
                           xFract="0.07001243"
                           y3="2.87284"
                           yFract="0.32026345"
                           z3="5.52594"
                           zFract="0.24889577"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65635"
                           xFract="0.31823597"
                           y3="0.63394"
                           yFract="0.07067146"
                           z3="5.51198"
                           zFract="0.24827841"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9517"
                           xFract="0.31951103"
                           y3="2.86583"
                           yFract="0.31948198"
                           z3="5.70301"
                           zFract="0.24982014"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19034"
                           xFract="0.13973377"
                           y3="1.29647"
                           yFract="0.14453014"
                           z3="7.53641"
                           zFract="0.34685314"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50429"
                           xFract="0.14147627"
                           y3="3.55232"
                           yFract="0.3960117"
                           z3="7.76872"
                           zFract="0.35024753"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83419"
                           xFract="0.39607106"
                           y3="1.28259"
                           yFract="0.1429828"
                           z3="7.74704"
                           zFract="0.34917858"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09149"
                           xFract="0.39138516"
                           y3="3.55559"
                           yFract="0.39637624"
                           z3="7.96694"
                           zFract="0.35212266"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62525"
                           xFract="0.06670131"
                           y3="5.10942"
                           yFract="0.5695968"
                           z3="5.70137"
                           zFract="0.24982326"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91988"
                           xFract="0.06795454"
                           y3="7.34045"
                           yFract="0.81831144"
                           z3="5.80657"
                           zFract="0.24732166"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23714"
                           xFract="0.31935392"
                           y3="5.10626"
                           yFract="0.56924452"
                           z3="5.82713"
                           zFract="0.24822143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52864"
                           xFract="0.32104315"
                           y3="7.32399"
                           yFract="0.81647648"
                           z3="6.00332"
                           zFract="0.24909823"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79012"
                           xFract="0.13916337"
                           y3="5.83225"
                           yFract="0.6501777"
                           z3="7.90265"
                           zFract="0.34904426"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08524"
                           xFract="0.14131026"
                           y3="8.04804"
                           yFract="0.89719339"
                           z3="8.00203"
                           zFract="0.34629229"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39624"
                           xFract="0.39102999"
                           y3="5.8332"
                           yFract="0.6502836"
                           z3="8.18151"
                           zFract="0.35467082"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68695"
                           xFract="0.39274447"
                           y3="8.0491"
                           yFract="0.89731155"
                           z3="8.13804"
                           zFract="0.34519607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22411"
                           xFract="0.5676301"
                           y3="0.61264"
                           yFract="0.06829695"
                           z3="5.73141"
                           zFract="0.25125071"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49947"
                           xFract="0.5646311"
                           y3="2.8867"
                           yFract="0.32180856"
                           z3="5.86366"
                           zFract="0.25000825"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81744"
                           xFract="0.81744463"
                           y3="0.62828"
                           yFract="0.07004049"
                           z3="5.78583"
                           zFract="0.24630739"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08462"
                           xFract="0.81448454"
                           y3="2.8874"
                           yFract="0.32188659"
                           z3="5.98542"
                           zFract="0.24828853"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41012"
                           xFract="0.64487611"
                           y3="1.28612"
                           yFract="0.14337632"
                           z3="7.86516"
                           zFract="0.34730912"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70292"
                           xFract="0.64740069"
                           y3="3.49107"
                           yFract="0.38918357"
                           z3="8.15617"
                           zFract="0.35361722"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00245"
                           xFract="0.89606055"
                           y3="1.27535"
                           yFract="0.14217568"
                           z3="7.99481"
                           zFract="0.34595985"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28692"
                           xFract="0.89429977"
                           y3="3.54297"
                           yFract="0.39496937"
                           z3="8.1126"
                           zFract="0.34402007"/>
                     <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"
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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="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.06472"
                           xFract="0.06847804"
                           y3="0.62024"
                           yFract="0.06914419"
                           z3="5.36508"
                           zFract="0.24885319"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37783"
                           xFract="0.07020487"
                           y3="2.87491"
                           yFract="0.32049421"
                           z3="5.52622"
                           zFract="0.24889634"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65336"
                           xFract="0.31787697"
                           y3="0.6352"
                           yFract="0.07081193"
                           z3="5.5078"
                           zFract="0.24808785"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94924"
                           xFract="0.31928823"
                           y3="2.86556"
                           yFract="0.31945188"
                           z3="5.70594"
                           zFract="0.24996584"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18845"
                           xFract="0.13921178"
                           y3="1.30258"
                           yFract="0.14521128"
                           z3="7.53299"
                           zFract="0.34668714"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5073"
                           xFract="0.14187829"
                           y3="3.55032"
                           yFract="0.39578874"
                           z3="7.76923"
                           zFract="0.35026623"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8361"
                           xFract="0.39618239"
                           y3="1.28391"
                           yFract="0.14312995"
                           z3="7.73958"
                           zFract="0.34881913"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09446"
                           xFract="0.39169169"
                           y3="3.55524"
                           yFract="0.39633722"
                           z3="7.96926"
                           zFract="0.35222406"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62483"
                           xFract="0.06644248"
                           y3="5.11335"
                           yFract="0.57003492"
                           z3="5.70549"
                           zFract="0.25001217"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91559"
                           xFract="0.06785027"
                           y3="7.33486"
                           yFract="0.81768827"
                           z3="5.81251"
                           zFract="0.24762345"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23693"
                           xFract="0.31928864"
                           y3="5.10707"
                           yFract="0.56933482"
                           z3="5.83556"
                           zFract="0.24861816"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.53056"
                           xFract="0.32097774"
                           y3="7.32851"
                           yFract="0.81698037"
                           z3="6.00596"
                           zFract="0.24920961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78793"
                           xFract="0.13965415"
                           y3="5.8196"
                           yFract="0.64876748"
                           z3="7.91486"
                           zFract="0.3496474"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07771"
                           xFract="0.14077951"
                           y3="8.04449"
                           yFract="0.89679763"
                           z3="8.00617"
                           zFract="0.34651515"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39364"
                           xFract="0.3907098"
                           y3="5.83444"
                           yFract="0.65042184"
                           z3="8.18355"
                           zFract="0.35477244"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68387"
                           xFract="0.39222074"
                           y3="8.05317"
                           yFract="0.89776528"
                           z3="8.14218"
                           zFract="0.34539336"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22524"
                           xFract="0.56743502"
                           y3="0.61812"
                           yFract="0.06890786"
                           z3="5.7288"
                           zFract="0.25111524"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49494"
                           xFract="0.56394331"
                           y3="2.8912"
                           yFract="0.32231022"
                           z3="5.86297"
                           zFract="0.24998127"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81812"
                           xFract="0.817808"
                           y3="0.62292"
                           yFract="0.06944296"
                           z3="5.78809"
                           zFract="0.24642094"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08733"
                           xFract="0.81479925"
                           y3="2.88645"
                           yFract="0.32178069"
                           z3="5.98821"
                           zFract="0.24841385"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40888"
                           xFract="0.64497504"
                           y3="1.28218"
                           yFract="0.14293709"
                           z3="7.86649"
                           zFract="0.34738199"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70087"
                           xFract="0.64699484"
                           y3="3.49481"
                           yFract="0.3896005"
                           z3="8.15886"
                           zFract="0.35374372"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99925"
                           xFract="0.89578676"
                           y3="1.27471"
                           yFract="0.14210434"
                           z3="7.99473"
                           zFract="0.34596638"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28409"
                           xFract="0.89406397"
                           y3="3.54229"
                           yFract="0.39489356"
                           z3="8.11308"
                           zFract="0.34405201"/>
                     <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="8.79589"
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                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a39 a40" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06358"
                           xFract="0.0683051"
                           y3="0.62137"
                           yFract="0.06927016"
                           z3="5.36583"
                           zFract="0.24888996"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37824"
                           xFract="0.07015676"
                           y3="2.87649"
                           yFract="0.32067035"
                           z3="5.52406"
                           zFract="0.24879067"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64786"
                           xFract="0.31742806"
                           y3="0.63371"
                           yFract="0.07064582"
                           z3="5.50468"
                           zFract="0.2479591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94837"
                           xFract="0.3191897"
                           y3="2.86582"
                           yFract="0.31948086"
                           z3="5.70746"
                           zFract="0.25003958"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18376"
                           xFract="0.13864847"
                           y3="1.30456"
                           yFract="0.14543201"
                           z3="7.52868"
                           zFract="0.34649415"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50808"
                           xFract="0.14233852"
                           y3="3.54339"
                           yFract="0.39501619"
                           z3="7.77278"
                           zFract="0.35044293"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84082"
                           xFract="0.3964243"
                           y3="1.28777"
                           yFract="0.14356026"
                           z3="7.73062"
                           zFract="0.3483766"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09295"
                           xFract="0.39145965"
                           y3="3.55679"
                           yFract="0.39651002"
                           z3="7.97322"
                           zFract="0.35241255"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62542"
                           xFract="0.06649895"
                           y3="5.11336"
                           yFract="0.57003603"
                           z3="5.70839"
                           zFract="0.25014718"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91496"
                           xFract="0.06797762"
                           y3="7.33147"
                           yFract="0.81731035"
                           z3="5.81789"
                           zFract="0.24788459"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23921"
                           xFract="0.31949682"
                           y3="5.10729"
                           yFract="0.56935935"
                           z3="5.84248"
                           zFract="0.24893749"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52549"
                           xFract="0.32043823"
                           y3="7.3294"
                           yFract="0.81707959"
                           z3="6.00615"
                           zFract="0.24923171"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78258"
                           xFract="0.13946574"
                           y3="5.81368"
                           yFract="0.64810752"
                           z3="7.92667"
                           zFract="0.35022957"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07218"
                           xFract="0.14008114"
                           y3="8.04744"
                           yFract="0.8971265"
                           z3="8.00637"
                           zFract="0.34653561"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39127"
                           xFract="0.39045294"
                           y3="5.83494"
                           yFract="0.65047758"
                           z3="8.17755"
                           zFract="0.35449554"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68035"
                           xFract="0.39172666"
                           y3="8.05594"
                           yFract="0.89807408"
                           z3="8.14569"
                           zFract="0.34556439"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22638"
                           xFract="0.56754133"
                           y3="0.61819"
                           yFract="0.06891566"
                           z3="5.72525"
                           zFract="0.25094445"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49931"
                           xFract="0.56438962"
                           y3="2.89077"
                           yFract="0.32226228"
                           z3="5.86389"
                           zFract="0.25001276"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81698"
                           xFract="0.81786162"
                           y3="0.61997"
                           yFract="0.06911409"
                           z3="5.79038"
                           zFract="0.24653713"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08477"
                           xFract="0.81463176"
                           y3="2.88501"
                           yFract="0.32162016"
                           z3="5.98924"
                           zFract="0.2484722"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40983"
                           xFract="0.64519237"
                           y3="1.27992"
                           yFract="0.14268515"
                           z3="7.86859"
                           zFract="0.34748203"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69932"
                           xFract="0.64673561"
                           y3="3.49678"
                           yFract="0.38982012"
                           z3="8.16442"
                           zFract="0.35400706"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99445"
                           xFract="0.89530111"
                           y3="1.2751"
                           yFract="0.14214781"
                           z3="8.00077"
                           zFract="0.34626437"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27756"
                           xFract="0.89333724"
                           y3="3.54401"
                           yFract="0.3950853"
                           z3="8.11564"
                           zFract="0.34418868"/>
                     <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="8.79773"
                           xFract="0.56728142"
                           y3="5.09889"
                           yFract="0.56842292"
                           z3="6.09528"
                           zFract="0.25348829"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09936"
                           xFract="0.56824394"
                           y3="7.34734"
                           yFract="0.81907953"
                           z3="6.17527"
                           zFract="0.24974876"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38522"
                           xFract="0.81625321"
                           y3="5.11954"
                           yFract="0.57072498"
                           z3="6.15467"
                           zFract="0.24878778"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67312"
                           xFract="0.8169886"
                           y3="7.34818"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06145"
                           xFract="0.0679787"
                           y3="0.62354"
                           yFract="0.06951208"
                           z3="5.37124"
                           zFract="0.24914756"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37544"
                           xFract="0.06979004"
                           y3="2.87822"
                           yFract="0.32086321"
                           z3="5.52448"
                           zFract="0.24881566"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64384"
                           xFract="0.31715775"
                           y3="0.63158"
                           yFract="0.07040837"
                           z3="5.50385"
                           zFract="0.24793512"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94984"
                           xFract="0.31925294"
                           y3="2.86724"
                           yFract="0.31963916"
                           z3="5.70602"
                           zFract="0.24996508"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17751"
                           xFract="0.13798879"
                           y3="1.30556"
                           yFract="0.14554349"
                           z3="7.52562"
                           zFract="0.34636624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50575"
                           xFract="0.14252422"
                           y3="3.53599"
                           yFract="0.39419124"
                           z3="7.77641"
                           zFract="0.35063317"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84545"
                           xFract="0.39671137"
                           y3="1.29066"
                           yFract="0.14388244"
                           z3="7.72377"
                           zFract="0.34803544"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0893"
                           xFract="0.39104463"
                           y3="3.55791"
                           yFract="0.39663487"
                           z3="7.97756"
                           zFract="0.35262584"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62643"
                           xFract="0.0667393"
                           y3="5.11079"
                           yFract="0.56974953"
                           z3="5.70987"
                           zFract="0.25021834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91593"
                           xFract="0.06819466"
                           y3="7.32925"
                           yFract="0.81706287"
                           z3="5.81934"
                           zFract="0.24795387"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24129"
                           xFract="0.31972287"
                           y3="5.10684"
                           yFract="0.56930918"
                           z3="5.84516"
                           zFract="0.2490586"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5190"
                           xFract="0.31986308"
                           y3="7.32846"
                           yFract="0.8169748"
                           z3="6.00592"
                           zFract="0.24924117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77599"
                           xFract="0.1390725"
                           y3="5.80929"
                           yFract="0.64761812"
                           z3="7.93814"
                           zFract="0.35079672"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06911"
                           xFract="0.13951727"
                           y3="8.05225"
                           yFract="0.89766272"
                           z3="8.00518"
                           zFract="0.34648032"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38796"
                           xFract="0.38997694"
                           y3="5.83775"
                           yFract="0.65079084"
                           z3="8.16886"
                           zFract="0.35409067"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67578"
                           xFract="0.39114718"
                           y3="8.05842"
                           yFract="0.89835055"
                           z3="8.14939"
                           zFract="0.34574788"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22789"
                           xFract="0.56784945"
                           y3="0.61527"
                           yFract="0.06859014"
                           z3="5.72321"
                           zFract="0.25084879"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50622"
                           xFract="0.56526359"
                           y3="2.88706"
                           yFract="0.32184869"
                           z3="5.86728"
                           zFract="0.25015885"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81532"
                           xFract="0.81778557"
                           y3="0.61845"
                           yFract="0.06894464"
                           z3="5.79302"
                           zFract="0.24666893"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08024"
                           xFract="0.81428938"
                           y3="2.88329"
                           yFract="0.32142841"
                           z3="5.9893"
                           zFract="0.24849098"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40937"
                           xFract="0.64527951"
                           y3="1.27755"
                           yFract="0.14242094"
                           z3="7.86814"
                           zFract="0.3474661"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6969"
                           xFract="0.64650446"
                           y3="3.49673"
                           yFract="0.38981454"
                           z3="8.16912"
                           zFract="0.35423573"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99294"
                           xFract="0.89526732"
                           y3="1.27308"
                           yFract="0.14192262"
                           z3="8.00593"
                           zFract="0.34651539"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2736"
                           xFract="0.89288504"
                           y3="3.54526"
                           yFract="0.39522465"
                           z3="8.11751"
                           zFract="0.34428619"/>
                     <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="8.8002"
                           xFract="0.56746909"
                           y3="5.09981"
                           yFract="0.56852548"
                           z3="6.09366"
                           zFract="0.25340325"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09784"
                           xFract="0.56800761"
                           y3="7.34895"
                           yFract="0.81925902"
                           z3="6.17893"
                           zFract="0.24992302"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38411"
                           xFract="0.81629918"
                           y3="5.11678"
                           yFract="0.57041729"
                           z3="6.15582"
                           zFract="0.24884982"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6662"
                           xFract="0.81654125"
                           y3="7.34419"
                           yFract="0.81872837"
                           z3="6.30729"
                           zFract="0.24857206"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96578"
                           xFract="0.64251478"
                           y3="5.77735"
                           yFract="0.64405746"
                           z3="8.24098"
                           zFract="0.35015364"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.26712"
                           xFract="0.64239529"
                           y3="8.04478"
                           yFract="0.89682996"
                           z3="8.37041"
                           zFract="0.34871432"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           y3="0.63019"
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                           zFract="0.24795099"/>
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                           z3="7.71987"
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                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05015"
                           xFract="0.06647157"
                           y3="0.63101"
                           yFract="0.07034483"
                           z3="5.37638"
                           zFract="0.24941004"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36463"
                           xFract="0.06851741"
                           y3="2.88232"
                           yFract="0.32132028"
                           z3="5.53174"
                           zFract="0.24918231"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63908"
                           xFract="0.31692864"
                           y3="0.62742"
                           yFract="0.06994462"
                           z3="5.5044"
                           zFract="0.24798174"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95951"
                           xFract="0.32001221"
                           y3="2.8704"
                           yFract="0.31999144"
                           z3="5.69782"
                           zFract="0.24954527"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1725"
                           xFract="0.13691142"
                           y3="1.31624"
                           yFract="0.14673409"
                           z3="7.53536"
                           zFract="0.3468221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48813"
                           xFract="0.14217928"
                           y3="3.51153"
                           yFract="0.39146444"
                           z3="7.77989"
                           zFract="0.35088894"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84929"
                           xFract="0.39679436"
                           y3="1.29585"
                           yFract="0.14446102"
                           z3="7.71208"
                           zFract="0.34746452"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08291"
                           xFract="0.39045082"
                           y3="3.55748"
                           yFract="0.39658694"
                           z3="7.98533"
                           zFract="0.35301135"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62976"
                           xFract="0.06741382"
                           y3="5.10444"
                           yFract="0.56904163"
                           z3="5.71317"
                           zFract="0.25037493"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91212"
                           xFract="0.06817844"
                           y3="7.32291"
                           yFract="0.81635608"
                           z3="5.81823"
                           zFract="0.24792311"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24546"
                           xFract="0.32054577"
                           y3="5.09928"
                           yFract="0.5684664"
                           z3="5.84589"
                           zFract="0.24909361"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50847"
                           xFract="0.31899013"
                           y3="7.32585"
                           yFract="0.81668383"
                           z3="6.00418"
                           zFract="0.24919387"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75874"
                           xFract="0.13782485"
                           y3="5.80173"
                           yFract="0.64677534"
                           z3="7.96815"
                           zFract="0.35227408"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05983"
                           xFract="0.13906614"
                           y3="8.04422"
                           yFract="0.89676753"
                           z3="8.01168"
                           zFract="0.34682698"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37276"
                           xFract="0.3877974"
                           y3="5.85054"
                           yFract="0.65221666"
                           z3="8.1441"
                           zFract="0.35294575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66244"
                           xFract="0.38931847"
                           y3="8.06813"
                           yFract="0.89943301"
                           z3="8.16209"
                           zFract="0.34636896"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23011"
                           xFract="0.56844887"
                           y3="0.60834"
                           yFract="0.06781758"
                           z3="5.71574"
                           zFract="0.25050175"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51645"
                           xFract="0.56671227"
                           y3="2.87878"
                           yFract="0.32092564"
                           z3="5.87988"
                           zFract="0.25073725"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81311"
                           xFract="0.81808616"
                           y3="0.60919"
                           yFract="0.06791234"
                           z3="5.79958"
                           zFract="0.24700007"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07132"
                           xFract="0.81367647"
                           y3="2.8788"
                           yFract="0.32092787"
                           z3="5.99034"
                           zFract="0.24857325"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40748"
                           xFract="0.64542334"
                           y3="1.27167"
                           yFract="0.14176544"
                           z3="7.86503"
                           zFract="0.34733474"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68799"
                           xFract="0.64585531"
                           y3="3.49291"
                           yFract="0.38938869"
                           z3="8.17708"
                           zFract="0.35464313"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97993"
                           xFract="0.89415521"
                           y3="1.27046"
                           yFract="0.14163055"
                           z3="8.02275"
                           zFract="0.34735036"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26858"
                           xFract="0.89251973"
                           y3="3.5431"
                           yFract="0.39498386"
                           z3="8.12118"
                           zFract="0.34447732"/>
                     <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="8.80385"
                           xFract="0.5677836"
                           y3="5.1005"
                           yFract="0.5686024"
                           z3="6.08537"
                           zFract="0.25300069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08535"
                           xFract="0.56691577"
                           y3="7.34687"
                           yFract="0.81902714"
                           z3="6.18251"
                           zFract="0.25013133"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38167"
                           xFract="0.81652756"
                           y3="5.10842"
                           yFract="0.56948532"
                           z3="6.15753"
                           zFract="0.24895145"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65845"
                           xFract="0.81649957"
                           y3="7.33145"
                           yFract="0.81730812"
                           z3="6.31592"
                           zFract="0.2490226"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95902"
                           xFract="0.64154592"
                           y3="5.78303"
                           yFract="0.64469067"
                           z3="8.23527"
                           zFract="0.34989444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25816"
                           xFract="0.64170855"
                           y3="8.04155"
                           yFract="0.89646988"
                           z3="8.36804"
                           zFract="0.34863383"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54594"
                           xFract="0.89334745"
                           y3="5.75173"
                           yFract="0.64120135"
                           z3="8.35351"
                           zFract="0.34805709"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8354"
                           xFract="0.89240056"
                           y3="8.01338"
                           yFract="0.8933295"
                           z3="8.43747"
                           zFract="0.34451781"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32298"
                           xFract="0.25697258"
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                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05167"
                           xFract="0.06675011"
                           y3="0.62864"
                           yFract="0.07008062"
                           z3="5.37472"
                           zFract="0.24933134"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36756"
                           xFract="0.06894002"
                           y3="2.87981"
                           yFract="0.32104046"
                           z3="5.53078"
                           zFract="0.24913279"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64036"
                           xFract="0.31693464"
                           y3="0.62954"
                           yFract="0.07018095"
                           z3="5.50487"
                           zFract="0.24799666"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95742"
                           xFract="0.31992402"
                           y3="2.86835"
                           yFract="0.3197629"
                           z3="5.69929"
                           zFract="0.24962403"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17365"
                           xFract="0.13711699"
                           y3="1.31454"
                           yFract="0.14654457"
                           z3="7.53691"
                           zFract="0.3468947"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49142"
                           xFract="0.14219855"
                           y3="3.51691"
                           yFract="0.3920642"
                           z3="7.77705"
                           zFract="0.35073656"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84755"
                           xFract="0.3966978"
                           y3="1.29456"
                           yFract="0.14431721"
                           z3="7.71444"
                           zFract="0.34758296"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08432"
                           xFract="0.39061822"
                           y3="3.55692"
                           yFract="0.39652451"
                           z3="7.98221"
                           zFract="0.35286111"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62927"
                           xFract="0.06727316"
                           y3="5.10612"
                           yFract="0.56922892"
                           z3="5.71304"
                           zFract="0.25036741"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91132"
                           xFract="0.06808445"
                           y3="7.32321"
                           yFract="0.81638953"
                           z3="5.81896"
                           zFract="0.24795934"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24381"
                           xFract="0.32036462"
                           y3="5.09967"
                           yFract="0.56850987"
                           z3="5.84516"
                           zFract="0.2490633"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51205"
                           xFract="0.31921236"
                           y3="7.32808"
                           yFract="0.81693243"
                           z3="6.00434"
                           zFract="0.24918736"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75999"
                           xFract="0.13801621"
                           y3="5.80046"
                           yFract="0.64663376"
                           z3="7.96148"
                           zFract="0.35195811"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05947"
                           xFract="0.13885586"
                           y3="8.04738"
                           yFract="0.89711981"
                           z3="8.00938"
                           zFract="0.3467143"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37582"
                           xFract="0.38830032"
                           y3="5.84681"
                           yFract="0.65180084"
                           z3="8.14819"
                           zFract="0.35313599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66428"
                           xFract="0.38952188"
                           y3="8.06767"
                           yFract="0.89938173"
                           z3="8.16161"
                           zFract="0.34634179"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22896"
                           xFract="0.5682694"
                           y3="0.60957"
                           yFract="0.0679547"
                           z3="5.71659"
                           zFract="0.25054309"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51162"
                           xFract="0.56609322"
                           y3="2.88152"
                           yFract="0.32123109"
                           z3="5.87741"
                           zFract="0.25063015"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81394"
                           xFract="0.81816417"
                           y3="0.60923"
                           yFract="0.0679168"
                           z3="5.79774"
                           zFract="0.24691086"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07414"
                           xFract="0.81390741"
                           y3="2.87955"
                           yFract="0.32101148"
                           z3="5.99066"
                           zFract="0.24857895"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4066"
                           xFract="0.64529107"
                           y3="1.27252"
                           yFract="0.1418602"
                           z3="7.86568"
                           zFract="0.34736651"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68886"
                           xFract="0.64579836"
                           y3="3.49545"
                           yFract="0.38967185"
                           z3="8.17359"
                           zFract="0.35447182"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98169"
                           xFract="0.89433866"
                           y3="1.27022"
                           yFract="0.14160379"
                           z3="8.01973"
                           zFract="0.34720329"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26835"
                           xFract="0.89256635"
                           y3="3.54186"
                           yFract="0.39484562"
                           z3="8.12086"
                           zFract="0.34446497"/>
                     <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="8.80184"
                           xFract="0.56766316"
                           y3="5.09917"
                           yFract="0.56845413"
                           z3="6.08647"
                           zFract="0.25306058"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08584"
                           xFract="0.56698979"
                           y3="7.34639"
                           yFract="0.81897363"
                           z3="6.18089"
                           zFract="0.25005434"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38138"
                           xFract="0.81639068"
                           y3="5.11038"
                           yFract="0.56970382"
                           z3="6.15607"
                           zFract="0.24888017"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66174"
                           xFract="0.81671542"
                           y3="7.33329"
                           yFract="0.81751324"
                           z3="6.3137"
                           zFract="0.24890536"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95902"
                           xFract="0.64156591"
                           y3="5.78267"
                           yFract="0.64465053"
                           z3="8.23734"
                           zFract="0.34999264"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25913"
                           xFract="0.64181619"
                           y3="8.0413"
                           yFract="0.89644201"
                           z3="8.36936"
                           zFract="0.34869368"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.54884"
                           xFract="0.89352116"
                           y3="5.75365"
                           yFract="0.64141539"
                           z3="8.35416"
                           zFract="0.34807616"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83738"
                           xFract="0.89247589"
                           y3="8.01547"
                           yFract="0.89356249"
                           z3="8.43829"
                           zFract="0.34454727"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.31761"
                           xFract="0.25538452"
                           y3="1.17611"
                           yFract="0.13111243"
                           z3="9.92379"
                           zFract="0.4563654"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.38006"
                           xFract="0.7352654"
                           y3="6.56898"
                           yFract="0.73230817"
                           z3="10.60704"
                           zFract="0.45630937"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.64831"
                           xFract="0.49485624"
                           y3="4.40229"
                           yFract="0.49076613"
                           z3="10.44254"
                           zFract="0.46293988"/>
                     <atom elementType="H"
                           id="a68"
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0374"
                           xFract="0.0655273"
                           y3="0.62582"
                           yFract="0.06976625"
                           z3="5.37247"
                           zFract="0.24927114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36718"
                           xFract="0.06959243"
                           y3="2.8674"
                           yFract="0.319657"
                           z3="5.5401"
                           zFract="0.24959405"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64007"
                           xFract="0.31642015"
                           y3="0.6383"
                           yFract="0.07115752"
                           z3="5.51042"
                           zFract="0.24824455"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96257"
                           xFract="0.32100936"
                           y3="2.85777"
                           yFract="0.31858345"
                           z3="5.69227"
                           zFract="0.24929585"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17156"
                           xFract="0.13629468"
                           y3="1.32571"
                           yFract="0.1477898"
                           z3="7.57492"
                           zFract="0.34867423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47736"
                           xFract="0.14151748"
                           y3="3.5047"
                           yFract="0.39070304"
                           z3="7.76013"
                           zFract="0.34999975"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84144"
                           xFract="0.39603776"
                           y3="1.29581"
                           yFract="0.14445656"
                           z3="7.70675"
                           zFract="0.34723593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08124"
                           xFract="0.3906609"
                           y3="3.55079"
                           yFract="0.39584114"
                           z3="7.97334"
                           zFract="0.35246201"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63312"
                           xFract="0.06767919"
                           y3="5.10551"
                           yFract="0.56916091"
                           z3="5.72001"
                           zFract="0.25068595"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89472"
                           xFract="0.06720116"
                           y3="7.31022"
                           yFract="0.81494141"
                           z3="5.82281"
                           zFract="0.24821046"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23932"
                           xFract="0.320773"
                           y3="5.0845"
                           yFract="0.56681873"
                           z3="5.84043"
                           zFract="0.24887857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51816"
                           xFract="0.31904776"
                           y3="7.34168"
                           yFract="0.81844856"
                           z3="6.00147"
                           zFract="0.2490117"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.72844"
                           xFract="0.1366407"
                           y3="5.77031"
                           yFract="0.64327264"
                           z3="7.97576"
                           zFract="0.35277279"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03325"
                           xFract="0.13584597"
                           y3="8.05594"
                           yFract="0.89807408"
                           z3="8.00479"
                           zFract="0.34655925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36574"
                           xFract="0.38743034"
                           y3="5.84493"
                           yFract="0.65159126"
                           z3="8.12366"
                           zFract="0.35201163"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64778"
                           xFract="0.38682295"
                           y3="8.08755"
                           yFract="0.90159795"
                           z3="8.18873"
                           zFract="0.34763489"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22407"
                           xFract="0.5681349"
                           y3="0.60348"
                           yFract="0.06727579"
                           z3="5.70576"
                           zFract="0.25005674"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49349"
                           xFract="0.56411301"
                           y3="2.88562"
                           yFract="0.32168816"
                           z3="5.88639"
                           zFract="0.25109902"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81593"
                           xFract="0.81961264"
                           y3="0.58661"
                           yFract="0.06539513"
                           z3="5.79744"
                           zFract="0.24692875"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0774"
                           xFract="0.81446521"
                           y3="2.87518"
                           yFract="0.32052431"
                           z3="5.99613"
                           zFract="0.24883475"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39403"
                           xFract="0.64446027"
                           y3="1.2656"
                           yFract="0.14108876"
                           z3="7.86384"
                           zFract="0.34732758"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67463"
                           xFract="0.64367704"
                           y3="3.50888"
                           yFract="0.39116902"
                           z3="8.16187"
                           zFract="0.35393786"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96535"
                           xFract="0.89324007"
                           y3="1.26156"
                           yFract="0.14063838"
                           z3="8.03424"
                           zFract="0.34794904"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25388"
                           xFract="0.89208388"
                           y3="3.52536"
                           yFract="0.39300621"
                           z3="8.12711"
                           zFract="0.34482896"/>
                     <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="8.79276"
                           xFract="0.56735464"
                           y3="5.08892"
                           yFract="0.56731147"
                           z3="6.07584"
                           zFract="0.2526027"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.05933"
                           xFract="0.56495032"
                           y3="7.33697"
                           yFract="0.81792349"
                           z3="6.17516"
                           zFract="0.2498764"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37276"
                           xFract="0.81573014"
                           y3="5.10727"
                           yFract="0.56935712"
                           z3="6.14711"
                           zFract="0.24848778"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67208"
                           xFract="0.81855234"
                           y3="7.31821"
                           yFract="0.81583213"
                           z3="6.31516"
                           zFract="0.24896955"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94235"
                           xFract="0.63935255"
                           y3="5.79351"
                           yFract="0.64585897"
                           z3="8.24179"
                           zFract="0.35023245"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24572"
                           xFract="0.64108912"
                           y3="8.03105"
                           yFract="0.89529935"
                           z3="8.37542"
                           zFract="0.34903522"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53276"
                           xFract="0.89346502"
                           y3="5.72667"
                           yFract="0.63840767"
                           z3="8.36048"
                           zFract="0.34846561"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.81716"
                           xFract="0.89111718"
                           y3="8.00474"
                           yFract="0.89236631"
                           z3="8.43975"
                           zFract="0.34469238"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.38712"
                           xFract="0.28119971"
                           y3="0.83223"
                           yFract="0.09277678"
                           z3="9.88971"
                           zFract="0.45513228"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.49137"
                           xFract="0.74330466"
                           y3="6.61797"
                           yFract="0.73776956"
                           z3="10.61399"
                           zFract="0.45623406"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.78778"
                           xFract="0.50164599"
                           y3="4.5228"
                           yFract="0.50420056"
                           z3="10.45513"
                           zFract="0.46292979"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93728"
                           xFract="0.20496846"
                           y3="6.64413"
                           yFract="0.74068587"
                           z3="8.88732"
                           zFract="0.39080498"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.64775"
                           xFract="0.73110962"
                           y3="1.88761"
                           yFract="0.21043027"
                           z3="8.88096"
                           zFract="0.39062792"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.65402"
                           xFract="0.21616265"
                           y3="4.20874"
                           yFract="0.46918923"
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                  <formula concise="H3Cu64I3">
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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="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.31987438"
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                           y3="0.63692"
                           yFract="0.07100367"
                           z3="5.50954"
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                           yFract="0.31876962"
                           z3="5.69338"
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                           y3="1.32395"
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                           z3="7.56893"
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                           yFract="0.39091708"
                           z3="7.76279"
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                           y3="1.29561"
                           yFract="0.14443426"
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                           z3="1.59037"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           yFract="0.56917206"
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                           yFract="0.81820999"
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                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03945"
                           xFract="0.0657499"
                           y3="0.62538"
                           yFract="0.0697172"
                           z3="5.37342"
                           zFract="0.24931075"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36752"
                           xFract="0.06961641"
                           y3="2.86756"
                           yFract="0.31967484"
                           z3="5.53943"
                           zFract="0.24956121"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63951"
                           xFract="0.31639823"
                           y3="0.63772"
                           yFract="0.07109286"
                           z3="5.51026"
                           zFract="0.24823959"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.96056"
                           xFract="0.32081562"
                           y3="2.85776"
                           yFract="0.31858233"
                           z3="5.69288"
                           zFract="0.24933043"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16997"
                           xFract="0.13620984"
                           y3="1.32447"
                           yFract="0.14765157"
                           z3="7.57177"
                           zFract="0.34853237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47993"
                           xFract="0.14163208"
                           y3="3.50711"
                           yFract="0.3909717"
                           z3="7.75973"
                           zFract="0.34996945"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84243"
                           xFract="0.39609847"
                           y3="1.29644"
                           yFract="0.14452679"
                           z3="7.70689"
                           zFract="0.34723862"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08064"
                           xFract="0.39060512"
                           y3="3.55075"
                           yFract="0.39583668"
                           z3="7.97262"
                           zFract="0.35242986"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63197"
                           xFract="0.06759024"
                           y3="5.10511"
                           yFract="0.56911632"
                           z3="5.71847"
                           zFract="0.25061733"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89734"
                           xFract="0.0674261"
                           y3="7.31073"
                           yFract="0.81499826"
                           z3="5.82325"
                           zFract="0.24822279"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23878"
                           xFract="0.32056199"
                           y3="5.08736"
                           yFract="0.56713756"
                           z3="5.84075"
                           zFract="0.24889044"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51736"
                           xFract="0.31899319"
                           y3="7.34127"
                           yFract="0.81840285"
                           z3="6.00237"
                           zFract="0.24905712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.73264"
                           xFract="0.13694229"
                           y3="5.77219"
                           yFract="0.64348223"
                           z3="7.97454"
                           zFract="0.35270001"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03423"
                           xFract="0.13603233"
                           y3="8.05429"
                           yFract="0.89789013"
                           z3="8.00469"
                           zFract="0.34655446"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36557"
                           xFract="0.38741724"
                           y3="5.84487"
                           yFract="0.65158457"
                           z3="8.12574"
                           zFract="0.35211029"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64836"
                           xFract="0.38699674"
                           y3="8.08543"
                           yFract="0.90136161"
                           z3="8.18777"
                           zFract="0.3475915"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2246"
                           xFract="0.56822389"
                           y3="0.6028"
                           yFract="0.06719999"
                           z3="5.70704"
                           zFract="0.2501167"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49503"
                           xFract="0.56432407"
                           y3="2.8845"
                           yFract="0.3215633"
                           z3="5.88465"
                           zFract="0.25101441"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81514"
                           xFract="0.81938801"
                           y3="0.58928"
                           yFract="0.06569278"
                           z3="5.79759"
                           zFract="0.24693364"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07679"
                           xFract="0.81441069"
                           y3="2.8751"
                           yFract="0.32051539"
                           z3="5.99524"
                           zFract="0.24879468"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39515"
                           xFract="0.64450745"
                           y3="1.2667"
                           yFract="0.14121138"
                           z3="7.86422"
                           zFract="0.34734043"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67524"
                           xFract="0.6437721"
                           y3="3.50823"
                           yFract="0.39109656"
                           z3="8.1616"
                           zFract="0.35392446"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96562"
                           xFract="0.89319286"
                           y3="1.26288"
                           yFract="0.14078553"
                           z3="8.0329"
                           zFract="0.34788288"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25434"
                           xFract="0.89206615"
                           y3="3.52648"
                           yFract="0.39313106"
                           z3="8.12666"
                           zFract="0.34480455"/>
                     <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="8.79282"
                           xFract="0.56733656"
                           y3="5.08935"
                           yFract="0.5673594"
                           z3="6.07673"
                           zFract="0.25264377"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06233"
                           xFract="0.56518089"
                           y3="7.33804"
                           yFract="0.81804277"
                           z3="6.1766"
                           zFract="0.24993385"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37313"
                           xFract="0.81574869"
                           y3="5.10758"
                           yFract="0.56939168"
                           z3="6.14842"
                           zFract="0.24854796"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66971"
                           xFract="0.81823995"
                           y3="7.31971"
                           yFract="0.81599935"
                           z3="6.31447"
                           zFract="0.24894135"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94298"
                           xFract="0.63949453"
                           y3="5.79205"
                           yFract="0.64569621"
                           z3="8.24156"
                           zFract="0.35022223"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24654"
                           xFract="0.64113284"
                           y3="8.03169"
                           yFract="0.89537069"
                           z3="8.37361"
                           zFract="0.34894645"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53358"
                           xFract="0.89345544"
                           y3="5.72827"
                           yFract="0.63858604"
                           z3="8.35939"
                           zFract="0.34840918"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.81846"
                           xFract="0.89121619"
                           y3="8.00522"
                           yFract="0.89241982"
                           z3="8.44072"
                           zFract="0.34473356"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.38297"
                           xFract="0.28008109"
                           y3="0.84515"
                           yFract="0.0942171"
                           z3="9.89141"
                           zFract="0.45520284"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.48776"
                           xFract="0.74308398"
                           y3="6.61566"
                           yFract="0.73751204"
                           z3="10.61437"
                           zFract="0.45626625"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.78229"
                           xFract="0.50135353"
                           y3="4.51851"
                           yFract="0.50372231"
                           z3="10.45434"
                           zFract="0.46291555"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93683"
                           xFract="0.20495328"
                           y3="6.64362"
                           yFract="0.74062901"
                           z3="8.88683"
                           zFract="0.39078402"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.64872"
                           xFract="0.73136943"
                           y3="1.88462"
                           yFract="0.21009694"
                           z3="8.8804"
                           zFract="0.39060371"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.65441"
                           xFract="0.2160282"
                           y3="4.21184"
                           yFract="0.46953482"
                           z3="8.77214"
                           zFract="0.39313821"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <scalar units="unit:dalton">4447.657409999996</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="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.06942289"
                           z3="5.3752"
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                           y3="2.86219"
                           yFract="0.31907619"
                           z3="5.54182"
                           zFract="0.24968044"/>
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                           y3="0.64012"
                           yFract="0.07136041"
                           z3="5.51242"
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                           y3="2.85274"
                           yFract="0.31802271"
                           z3="5.69138"
                           zFract="0.24927848"/>
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                           y3="3.50856"
                           yFract="0.39113335"
                           z3="7.75053"
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                           yFract="0.14480215"
                           z3="7.70366"
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                           y3="3.54773"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                           z3="5.82637"
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                           z3="5.83947"
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                           yFract="0.81898032"
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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 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03771"
                           xFract="0.06602207"
                           y3="0.61745"
                           yFract="0.06883316"
                           z3="5.37875"
                           zFract="0.24958033"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37004"
                           xFract="0.07075517"
                           y3="2.85144"
                           yFract="0.31787778"
                           z3="5.54659"
                           zFract="0.24991845"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63412"
                           xFract="0.31547794"
                           y3="0.64491"
                           yFract="0.0718944"
                           z3="5.51673"
                           zFract="0.24854819"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94977"
                           xFract="0.32060891"
                           y3="2.8427"
                           yFract="0.31690345"
                           z3="5.68838"
                           zFract="0.24917454"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.1527"
                           xFract="0.13428223"
                           y3="1.32912"
                           yFract="0.14816995"
                           z3="7.59724"
                           zFract="0.34977534"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48309"
                           xFract="0.14169487"
                           y3="3.51148"
                           yFract="0.39145887"
                           z3="7.73213"
                           zFract="0.34865171"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84268"
                           xFract="0.3957106"
                           y3="1.30386"
                           yFract="0.14535397"
                           z3="7.69722"
                           zFract="0.34676957"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07086"
                           xFract="0.39016341"
                           y3="3.54168"
                           yFract="0.39482556"
                           z3="7.95352"
                           zFract="0.35157267"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62707"
                           xFract="0.06736314"
                           y3="5.10067"
                           yFract="0.56862135"
                           z3="5.71456"
                           zFract="0.25045453"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89735"
                           xFract="0.06819507"
                           y3="7.2969"
                           yFract="0.8134565"
                           z3="5.83262"
                           zFract="0.24868765"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2276"
                           xFract="0.31924249"
                           y3="5.09166"
                           yFract="0.56761692"
                           z3="5.83692"
                           zFract="0.24873494"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5188"
                           xFract="0.31826832"
                           y3="7.35683"
                           yFract="0.82013748"
                           z3="6.0064"
                           zFract="0.249217"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7257"
                           xFract="0.13770692"
                           y3="5.74634"
                           yFract="0.64060047"
                           z3="7.98379"
                           zFract="0.35319934"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.00582"
                           xFract="0.1334338"
                           y3="8.05163"
                           yFract="0.8975936"
                           z3="7.99726"
                           zFract="0.34629056"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34979"
                           xFract="0.38606902"
                           y3="5.84168"
                           yFract="0.65122895"
                           z3="8.10973"
                           zFract="0.35140629"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63019"
                           xFract="0.38473724"
                           y3="8.09449"
                           yFract="0.90237162"
                           z3="8.21756"
                           zFract="0.34903338"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22241"
                           xFract="0.56883295"
                           y3="0.58802"
                           yFract="0.06555232"
                           z3="5.70319"
                           zFract="0.24996618"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.48324"
                           xFract="0.56342207"
                           y3="2.88022"
                           yFract="0.32108617"
                           z3="5.88174"
                           zFract="0.25091837"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81091"
                           xFract="0.8194267"
                           y3="0.58122"
                           yFract="0.06479425"
                           z3="5.79843"
                           zFract="0.24699891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07595"
                           xFract="0.81471599"
                           y3="2.86814"
                           yFract="0.31973949"
                           z3="5.9950"
                           zFract="0.24879741"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38732"
                           xFract="0.64374446"
                           y3="1.26681"
                           yFract="0.14122365"
                           z3="7.86504"
                           zFract="0.3474015"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6606"
                           xFract="0.64162725"
                           y3="3.52137"
                           yFract="0.3925614"
                           z3="8.14257"
                           zFract="0.3530475"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94485"
                           xFract="0.89120402"
                           y3="1.26254"
                           yFract="0.14074763"
                           z3="8.04141"
                           zFract="0.34834462"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.23793"
                           xFract="0.89121956"
                           y3="3.51316"
                           yFract="0.39164615"
                           z3="8.13145"
                           zFract="0.34509999"/>
                     <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="8.78056"
                           xFract="0.56674508"
                           y3="5.07866"
                           yFract="0.56616768"
                           z3="6.06963"
                           zFract="0.25236224"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.05175"
                           xFract="0.56436531"
                           y3="7.33431"
                           yFract="0.81762695"
                           z3="6.18137"
                           zFract="0.25019551"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36416"
                           xFract="0.81497268"
                           y3="5.10594"
                           yFract="0.56920885"
                           z3="6.14757"
                           zFract="0.24853651"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66303"
                           xFract="0.81802848"
                           y3="7.31189"
                           yFract="0.81512758"
                           z3="6.31031"
                           zFract="0.24877754"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92504"
                           xFract="0.63763597"
                           y3="5.79429"
                           yFract="0.64594593"
                           z3="8.24575"
                           zFract="0.35046781"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23492"
                           xFract="0.64049883"
                           y3="8.02288"
                           yFract="0.89438856"
                           z3="8.36589"
                           zFract="0.3486307"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.51817"
                           xFract="0.89329137"
                           y3="5.7044"
                           yFract="0.63592501"
                           z3="8.35854"
                           zFract="0.34845343"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8015"
                           xFract="0.8901815"
                           y3="7.99433"
                           yFract="0.89120581"
                           z3="8.45149"
                           zFract="0.34530849"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.44418"
                           xFract="0.30661774"
                           y3="0.47383"
                           yFract="0.05282244"
                           z3="9.8584"
                           zFract="0.45408995"/>
                     <atom elementType="I"
                           id="a66"
                           x3="11.61308"
                           xFract="0.75249695"
                           y3="6.6643"
                           yFract="0.74293441"
                           z3="10.62762"
                           zFract="0.45644813"/>
                     <atom elementType="I"
                           id="a67"
                           x3="7.9306"
                           xFract="0.50834697"
                           y3="4.65074"
                           yFract="0.51846327"
                           z3="10.46506"
                           zFract="0.4627722"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93246"
                           xFract="0.20533994"
                           y3="6.62905"
                           yFract="0.73900475"
                           z3="8.87504"
                           zFract="0.39026507"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.62645"
                           xFract="0.72745804"
                           y3="1.91629"
                           yFract="0.21362751"
                           z3="8.88015"
                           zFract="0.39060329"/>
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                           id="a70"
                           x3="4.65087"
                           xFract="0.21873633"
                           y3="4.15691"
                           yFract="0.46341124"
                           z3="8.78738"
                           zFract="0.39395873"/>
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                     <bond atomRefs2="a5 a10" order="S"/>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
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                           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"/>
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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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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.03862"
                           xFract="0.06587902"
                           y3="0.62161"
                           yFract="0.06929692"
                           z3="5.37595"
                           zFract="0.24943873"/>
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                           x3="2.36872"
                           xFract="0.07015778"
                           y3="2.8599"
                           yFract="0.3188209"
                           z3="5.54283"
                           zFract="0.24973085"/>
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                           x3="3.63695"
                           xFract="0.31596085"
                           y3="0.64114"
                           yFract="0.07147412"
                           z3="5.51334"
                           zFract="0.24838649"/>
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                           x3="4.95543"
                           xFract="0.32071678"
                           y3="2.85061"
                           yFract="0.31778525"
                           z3="5.69074"
                           zFract="0.24925627"/>
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                           x3="2.16176"
                           xFract="0.1352935"
                           y3="1.32668"
                           yFract="0.14789794"
                           z3="7.58387"
                           zFract="0.34912288"/>
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                           xFract="0.14166213"
                           y3="3.50918"
                           yFract="0.39120247"
                           z3="7.74661"
                           zFract="0.34934306"/>
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                           x3="4.84255"
                           xFract="0.3959146"
                           y3="1.29996"
                           yFract="0.1449192"
                           z3="7.70229"
                           zFract="0.34701551"/>
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                           xFract="0.39039497"
                           y3="3.54644"
                           yFract="0.3953562"
                           z3="7.96354"
                           zFract="0.35202236"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           yFract="0.99343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.1030"
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                           z3="5.71661"
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                           z3="5.8277"
                           zFract="0.24844358"/>
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                           xFract="0.31993541"
                           y3="5.0894"
                           yFract="0.56736498"
                           z3="5.83893"
                           zFract="0.24881655"/>
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                           xFract="0.31864855"
                           y3="7.34866"
                           yFract="0.81922669"
                           z3="6.00428"
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                           y3="5.75991"
                           yFract="0.64211325"
                           z3="7.97893"
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                           xFract="0.13479733"
                           y3="8.05303"
                           yFract="0.89774967"
                           z3="8.00116"
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                           y3="5.84335"
                           yFract="0.65141512"
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                           y3="8.08973"
                           yFract="0.90184098"
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                           y3="1.51089"
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                           y3="3.75345"
                           yFract="0.41843362"
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                           xFract="0.9184344"
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                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <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="1.04045"
                           xFract="0.06607924"
                           y3="0.62119"
                           yFract="0.0692501"
                           z3="5.37745"
                           zFract="0.24950488"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36766"
                           xFract="0.07004754"
                           y3="2.86004"
                           yFract="0.31883651"
                           z3="5.54241"
                           zFract="0.24971387"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63581"
                           xFract="0.31596616"
                           y3="0.63906"
                           yFract="0.07124224"
                           z3="5.51362"
                           zFract="0.24840645"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95297"
                           xFract="0.32049064"
                           y3="2.8504"
                           yFract="0.31776184"
                           z3="5.69026"
                           zFract="0.24924109"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15974"
                           xFract="0.13517154"
                           y3="1.32536"
                           yFract="0.14775078"
                           z3="7.58167"
                           zFract="0.34902718"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48406"
                           xFract="0.14179308"
                           y3="3.5114"
                           yFract="0.39144995"
                           z3="7.74467"
                           zFract="0.3492403"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8426"
                           xFract="0.39584003"
                           y3="1.30139"
                           yFract="0.14507862"
                           z3="7.70287"
                           zFract="0.34704032"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0744"
                           xFract="0.39027737"
                           y3="3.54579"
                           yFract="0.39528374"
                           z3="7.96088"
                           zFract="0.35190262"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62755"
                           xFract="0.06730014"
                           y3="5.10264"
                           yFract="0.56884097"
                           z3="5.71355"
                           zFract="0.25040223"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89989"
                           xFract="0.06800523"
                           y3="7.30474"
                           yFract="0.8143305"
                           z3="5.82819"
                           zFract="0.24845836"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23256"
                           xFract="0.31965809"
                           y3="5.09281"
                           yFract="0.56774512"
                           z3="5.83913"
                           zFract="0.24882291"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51731"
                           xFract="0.31860242"
                           y3="7.34822"
                           yFract="0.81917764"
                           z3="6.00583"
                           zFract="0.2492088"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.73417"
                           xFract="0.13769437"
                           y3="5.76131"
                           yFract="0.64226933"
                           z3="7.97819"
                           zFract="0.35288586"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02061"
                           xFract="0.13491956"
                           y3="8.05062"
                           yFract="0.897481"
                           z3="8.00143"
                           zFract="0.34644618"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35664"
                           xFract="0.38666231"
                           y3="5.84292"
                           yFract="0.65136719"
                           z3="8.1197"
                           zFract="0.35185454"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.63927"
                           xFract="0.38611751"
                           y3="8.08544"
                           yFract="0.90136273"
                           z3="8.20106"
                           zFract="0.34824433"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22448"
                           xFract="0.56866876"
                           y3="0.59458"
                           yFract="0.06628362"
                           z3="5.70628"
                           zFract="0.25009494"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49118"
                           xFract="0.5641757"
                           y3="2.88047"
                           yFract="0.32111404"
                           z3="5.88057"
                           zFract="0.25083987"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81214"
                           xFract="0.81915966"
                           y3="0.58817"
                           yFract="0.06556904"
                           z3="5.7989"
                           zFract="0.24700592"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07527"
                           xFract="0.81448699"
                           y3="2.87108"
                           yFract="0.32006724"
                           z3="5.9933"
                           zFract="0.24871431"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39245"
                           xFract="0.64416316"
                           y3="1.2682"
                           yFract="0.1413786"
                           z3="7.86508"
                           zFract="0.34738626"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66748"
                           xFract="0.6427149"
                           y3="3.51376"
                           yFract="0.39171304"
                           z3="8.15204"
                           zFract="0.35348686"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95509"
                           xFract="0.89209169"
                           y3="1.26438"
                           yFract="0.14095275"
                           z3="8.03545"
                           zFract="0.34803099"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24701"
                           xFract="0.89164136"
                           y3="3.52137"
                           yFract="0.3925614"
                           z3="8.12857"
                           zFract="0.34492429"/>
                     <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="8.7867"
                           xFract="0.56696654"
                           y3="5.08536"
                           yFract="0.5669146"
                           z3="6.07376"
                           zFract="0.25252806"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06007"
                           xFract="0.56498797"
                           y3="7.33758"
                           yFract="0.81799149"
                           z3="6.18146"
                           zFract="0.25017029"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36851"
                           xFract="0.81537429"
                           y3="5.10628"
                           yFract="0.56924675"
                           z3="6.15021"
                           zFract="0.24864786"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66348"
                           xFract="0.81775323"
                           y3="7.31763"
                           yFract="0.81576747"
                           z3="6.31193"
                           zFract="0.24884304"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93405"
                           xFract="0.63872349"
                           y3="5.79039"
                           yFract="0.64551116"
                           z3="8.2433"
                           zFract="0.35033281"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2417"
                           xFract="0.64089544"
                           y3="8.02754"
                           yFract="0.89490805"
                           z3="8.36733"
                           zFract="0.34867125"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52625"
                           xFract="0.89330886"
                           y3="5.71815"
                           yFract="0.63745786"
                           z3="8.35713"
                           zFract="0.34834067"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.81053"
                           xFract="0.89076784"
                           y3="7.99949"
                           yFract="0.89178104"
                           z3="8.44757"
                           zFract="0.34508899"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.4092"
                           xFract="0.29286376"
                           y3="0.66062"
                           yFract="0.07364574"
                           z3="9.87522"
                           zFract="0.45467198"/>
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                           id="a66"
                           x3="11.55355"
                           xFract="0.74814411"
                           y3="6.63906"
                           yFract="0.74012067"
                           z3="10.62224"
                           zFract="0.4564084"/>
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                           id="a67"
                           x3="7.85765"
                           xFract="0.50489815"
                           y3="4.58586"
                           yFract="0.51123047"
                           z3="10.45842"
                           zFract="0.46277798"/>
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                           id="a68"
                           x3="5.93327"
                           xFract="0.20508672"
                           y3="6.63502"
                           yFract="0.73967029"
                           z3="8.87983"
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                           x3="8.63756"
                           xFract="0.72956597"
                           y3="1.89767"
                           yFract="0.21155175"
                           z3="8.87961"
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                           xFract="0.21736247"
                           y3="4.18642"
                           yFract="0.466701"
                           z3="8.77985"
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.39">
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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"/>
                     <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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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04591"
                           xFract="0.06667644"
                           y3="0.61994"
                           yFract="0.06911075"
                           z3="5.38194"
                           zFract="0.24970291"/>
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                           x3="2.3645"
                           xFract="0.06971765"
                           y3="2.86048"
                           yFract="0.31888556"
                           z3="5.54113"
                           zFract="0.2496619"/>
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                           x3="3.63236"
                           xFract="0.31597863"
                           y3="0.63283"
                           yFract="0.07054772"
                           z3="5.51449"
                           zFract="0.24846783"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94559"
                           xFract="0.31981224"
                           y3="2.84977"
                           yFract="0.31769161"
                           z3="5.68881"
                           zFract="0.24919507"/>
                     <atom elementType="Cu"
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                           x3="2.15367"
                           xFract="0.13480525"
                           y3="1.32139"
                           yFract="0.14730821"
                           z3="7.57505"
                           zFract="0.3487392"/>
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                           x3="3.49193"
                           xFract="0.14218455"
                           y3="3.51805"
                           yFract="0.39219129"
                           z3="7.73883"
                           zFract="0.34893113"/>
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                           id="a15"
                           x3="4.84276"
                           xFract="0.39561838"
                           y3="1.30566"
                           yFract="0.14555463"
                           z3="7.7046"
                           zFract="0.3471143"/>
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                           id="a16"
                           x3="6.06963"
                           xFract="0.38992401"
                           y3="3.54385"
                           yFract="0.39506747"
                           z3="7.95291"
                           zFract="0.35154384"/>
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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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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06675306"
                           y3="5.10156"
                           yFract="0.56872057"
                           z3="5.70435"
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                           xFract="0.0686485"
                           y3="7.30649"
                           yFract="0.81452559"
                           z3="5.82966"
                           zFract="0.24850264"/>
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                           id="a27"
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                           xFract="0.31882667"
                           y3="5.10303"
                           yFract="0.56888444"
                           z3="5.83973"
                           zFract="0.24884201"/>
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                           x3="7.51512"
                           xFract="0.31846513"
                           y3="7.34688"
                           yFract="0.81902825"
                           z3="6.01048"
                           zFract="0.2494366"/>
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                           xFract="0.13885973"
                           y3="5.76553"
                           yFract="0.64273977"
                           z3="7.97598"
                           zFract="0.35273283"/>
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                           xFract="0.13528528"
                           y3="8.04339"
                           yFract="0.89667501"
                           z3="8.00224"
                           zFract="0.34649752"/>
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                           x3="7.35233"
                           xFract="0.38631843"
                           y3="5.84161"
                           yFract="0.65122115"
                           z3="8.12441"
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                           x3="8.6379"
                           xFract="0.38669976"
                           y3="8.07257"
                           yFract="0.89992798"
                           z3="8.19846"
                           zFract="0.34814719"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
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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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                     <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="1.04751"
                           xFract="0.06685165"
                           y3="0.61957"
                           yFract="0.0690695"
                           z3="5.38325"
                           zFract="0.24976068"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36357"
                           xFract="0.06962053"
                           y3="2.86061"
                           yFract="0.31890005"
                           z3="5.54075"
                           zFract="0.24964645"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63136"
                           xFract="0.31598303"
                           y3="0.63101"
                           yFract="0.07034483"
                           z3="5.51474"
                           zFract="0.24848554"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94343"
                           xFract="0.31961344"
                           y3="2.84959"
                           yFract="0.31767155"
                           z3="5.68839"
                           zFract="0.2491818"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15189"
                           xFract="0.1346976"
                           y3="1.32023"
                           yFract="0.14717889"
                           z3="7.57312"
                           zFract="0.34865527"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49424"
                           xFract="0.14229956"
                           y3="3.5200"
                           yFract="0.39240868"
                           z3="7.73712"
                           zFract="0.34884058"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84281"
                           xFract="0.3955538"
                           y3="1.30691"
                           yFract="0.14569398"
                           z3="7.70511"
                           zFract="0.34713611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06823"
                           xFract="0.38982033"
                           y3="3.54328"
                           yFract="0.39500392"
                           z3="7.95057"
                           zFract="0.3514385"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61944"
                           xFract="0.06659394"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.70166"
                           zFract="0.24986736"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90979"
                           xFract="0.06883671"
                           y3="7.3070"
                           yFract="0.81458244"
                           z3="5.8301"
                           zFract="0.24851607"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22903"
                           xFract="0.31858274"
                           y3="5.10603"
                           yFract="0.56921888"
                           z3="5.8399"
                           zFract="0.24884732"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51448"
                           xFract="0.31842493"
                           y3="7.34649"
                           yFract="0.81898478"
                           z3="6.01185"
                           zFract="0.24950369"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.75289"
                           xFract="0.13920073"
                           y3="5.76677"
                           yFract="0.64287801"
                           z3="7.97533"
                           zFract="0.35268788"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.02014"
                           xFract="0.13539279"
                           y3="8.04128"
                           yFract="0.89643978"
                           z3="8.00248"
                           zFract="0.34651264"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35107"
                           xFract="0.38621829"
                           y3="5.84122"
                           yFract="0.65117767"
                           z3="8.12578"
                           zFract="0.35216012"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6375"
                           xFract="0.38687045"
                           y3="8.0688"
                           yFract="0.89950771"
                           z3="8.1977"
                           zFract="0.3481188"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22803"
                           xFract="0.56926847"
                           y3="0.58996"
                           yFract="0.06576859"
                           z3="5.71043"
                           zFract="0.25028808"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49797"
                           xFract="0.56526242"
                           y3="2.87272"
                           yFract="0.32025007"
                           z3="5.87008"
                           zFract="0.25033863"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8083"
                           xFract="0.81820261"
                           y3="0.59872"
                           yFract="0.06674515"
                           z3="5.80244"
                           zFract="0.24716629"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07092"
                           xFract="0.8142181"
                           y3="2.86835"
                           yFract="0.3197629"
                           z3="5.98622"
                           zFract="0.2483976"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3964"
                           xFract="0.64423235"
                           y3="1.27383"
                           yFract="0.14200623"
                           z3="7.86689"
                           zFract="0.3474508"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66434"
                           xFract="0.64256519"
                           y3="3.51099"
                           yFract="0.39140424"
                           z3="8.15003"
                           zFract="0.35340578"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95253"
                           xFract="0.89148772"
                           y3="1.2708"
                           yFract="0.14166845"
                           z3="8.02963"
                           zFract="0.34775324"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24882"
                           xFract="0.89155422"
                           y3="3.52609"
                           yFract="0.39308759"
                           z3="8.12717"
                           zFract="0.34484517"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
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                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
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                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
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                           z3="4.1228"
                           zFract="0.15000418"/>
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                           id="a54"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           y3="5.0896"
                           yFract="0.56738727"
                           z3="6.07534"
                           zFract="0.25259873"/>
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                           xFract="0.56574183"
                           y3="7.3427"
                           yFract="0.81856227"
                           z3="6.19154"
                           zFract="0.25060601"/>
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                           xFract="0.81535058"
                           y3="5.10427"
                           yFract="0.56902268"
                           z3="6.15872"
                           zFract="0.2490565"/>
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                           xFract="0.81625665"
                           y3="7.32397"
                           yFract="0.81647425"
                           z3="6.30972"
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                           yFract="0.64433393"
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                           y3="8.0277"
                           yFract="0.89492589"
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                           xFract="0.89304233"
                           y3="5.72288"
                           yFract="0.63798516"
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                           zFract="0.34799341"/>
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                           yFract="0.89153913"
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.41">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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="1.04781"
                           xFract="0.06690786"
                           y3="0.61908"
                           yFract="0.06901488"
                           z3="5.38348"
                           zFract="0.24977148"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36119"
                           xFract="0.06939658"
                           y3="2.8605"
                           yFract="0.31888779"
                           z3="5.53977"
                           zFract="0.24960729"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63136"
                           xFract="0.31617183"
                           y3="0.62761"
                           yFract="0.0699658"
                           z3="5.51547"
                           zFract="0.24852564"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94168"
                           xFract="0.31947482"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.68596"
                           zFract="0.2490732"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15232"
                           xFract="0.13485467"
                           y3="1.31815"
                           yFract="0.14694702"
                           z3="7.57067"
                           zFract="0.34854199"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49614"
                           xFract="0.14226165"
                           y3="3.52399"
                           yFract="0.39285348"
                           z3="7.73322"
                           zFract="0.34864455"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83986"
                           xFract="0.3953064"
                           y3="1.30623"
                           yFract="0.14561818"
                           z3="7.70763"
                           zFract="0.34726458"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06777"
                           xFract="0.38983528"
                           y3="3.54221"
                           yFract="0.39488464"
                           z3="7.94326"
                           zFract="0.35109695"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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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="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.61696"
                           xFract="0.06617373"
                           y3="5.10449"
                           yFract="0.5690472"
                           z3="5.69753"
                           zFract="0.24967436"/>
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                           id="a26"
                           x3="4.90772"
                           xFract="0.06843837"
                           y3="7.31057"
                           yFract="0.81498042"
                           z3="5.82954"
                           zFract="0.24848968"/>
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                           id="a27"
                           x3="6.22874"
                           xFract="0.3184964"
                           y3="5.10708"
                           yFract="0.56933594"
                           z3="5.83926"
                           zFract="0.24881623"/>
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                           id="a28"
                           x3="7.51629"
                           xFract="0.3187004"
                           y3="7.34468"
                           yFract="0.818783"
                           z3="6.01263"
                           zFract="0.24953827"/>
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                           x3="4.75412"
                           xFract="0.13937016"
                           y3="5.76586"
                           yFract="0.64277656"
                           z3="7.96992"
                           zFract="0.35243077"/>
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                           x3="6.02014"
                           xFract="0.13529005"
                           y3="8.04313"
                           yFract="0.89664602"
                           z3="8.00313"
                           zFract="0.3465402"/>
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                           id="a31"
                           x3="7.35196"
                           xFract="0.386547"
                           y3="5.83685"
                           yFract="0.65069051"
                           z3="8.12837"
                           zFract="0.35228696"/>
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                           id="a32"
                           x3="8.6386"
                           xFract="0.38729164"
                           y3="8.06313"
                           yFract="0.89887562"
                           z3="8.1972"
                           zFract="0.34810152"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.22777"
                           xFract="0.56906286"
                           y3="0.59321"
                           yFract="0.0661309"
                           z3="5.71129"
                           zFract="0.25032395"/>
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                           id="a42"
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                           xFract="0.5651251"
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                           y3="3.75345"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.43">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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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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                           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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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04894"
                           xFract="0.06712205"
                           y3="0.61719"
                           yFract="0.06880418"
                           z3="5.38433"
                           zFract="0.24981145"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35212"
                           xFract="0.06854093"
                           y3="2.86012"
                           yFract="0.31884543"
                           z3="5.53603"
                           zFract="0.24945776"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63137"
                           xFract="0.31689359"
                           y3="0.61463"
                           yFract="0.06851879"
                           z3="5.51825"
                           zFract="0.24867837"/>
                     <atom elementType="Cu"
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                           x3="4.93501"
                           xFract="0.31894669"
                           y3="2.84694"
                           yFract="0.31737612"
                           z3="5.67671"
                           zFract="0.24865982"/>
                     <atom elementType="Cu"
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                           x3="2.15397"
                           xFract="0.13545453"
                           y3="1.31022"
                           yFract="0.14606298"
                           z3="7.56133"
                           zFract="0.34811009"/>
                     <atom elementType="Cu"
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                           x3="3.5034"
                           xFract="0.14211825"
                           y3="3.53921"
                           yFract="0.3945502"
                           z3="7.71834"
                           zFract="0.3478966"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8286"
                           xFract="0.39436178"
                           y3="1.30364"
                           yFract="0.14532944"
                           z3="7.71723"
                           zFract="0.34775403"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06599"
                           xFract="0.38988868"
                           y3="3.53815"
                           yFract="0.39443203"
                           z3="7.91537"
                           zFract="0.34979387"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           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="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06456932"
                           y3="5.11688"
                           yFract="0.57042844"
                           z3="5.68179"
                           zFract="0.24893889"/>
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                           id="a26"
                           x3="4.89983"
                           xFract="0.06691824"
                           y3="7.32421"
                           yFract="0.81650101"
                           z3="5.82742"
                           zFract="0.24838971"/>
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                           id="a27"
                           x3="6.22761"
                           xFract="0.31816504"
                           y3="5.11108"
                           yFract="0.56978186"
                           z3="5.8368"
                           zFract="0.24869682"/>
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                           id="a28"
                           x3="7.52318"
                           xFract="0.31975014"
                           y3="7.33777"
                           yFract="0.81801267"
                           z3="6.0156"
                           zFract="0.24966997"/>
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                           xFract="0.14001454"
                           y3="5.76242"
                           yFract="0.64239307"
                           z3="7.94929"
                           zFract="0.35145029"/>
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                           xFract="0.13489827"
                           y3="8.05022"
                           yFract="0.89743641"
                           z3="8.00562"
                           zFract="0.34664571"/>
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                           xFract="0.3878015"
                           y3="5.82016"
                           yFract="0.64882991"
                           z3="8.13822"
                           zFract="0.35276948"/>
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                           xFract="0.38889698"
                           y3="8.04148"
                           yFract="0.89646208"
                           z3="8.19529"
                           zFract="0.34803559"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="6.22674"
                           xFract="0.56827582"
                           y3="0.60559"
                           yFract="0.06751101"
                           z3="5.71454"
                           zFract="0.25045949"/>
                     <atom elementType="Cu"
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                           x3="7.49302"
                           xFract="0.56460013"
                           y3="2.87603"
                           yFract="0.32061907"
                           z3="5.84965"
                           zFract="0.24938412"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81038"
                           xFract="0.81826762"
                           y3="0.60117"
                           yFract="0.06701827"
                           z3="5.80614"
                           zFract="0.24733065"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0712"
                           xFract="0.81405359"
                           y3="2.8718"
                           yFract="0.32014751"
                           z3="5.97703"
                           zFract="0.24795773"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38816"
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
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               <molecule id="calculation.position.45">
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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"/>
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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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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.04803"
                           xFract="0.0671879"
                           y3="0.61442"
                           yFract="0.06849538"
                           z3="5.36899"
                           zFract="0.24909543"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35249"
                           xFract="0.06880715"
                           y3="2.85597"
                           yFract="0.31838279"
                           z3="5.53195"
                           zFract="0.24927125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63424"
                           xFract="0.31731651"
                           y3="0.61201"
                           yFract="0.06822671"
                           z3="5.51904"
                           zFract="0.24871171"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92463"
                           xFract="0.31809546"
                           y3="2.8442"
                           yFract="0.31707067"
                           z3="5.66681"
                           zFract="0.24822756"/>
                     <atom elementType="Cu"
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                           x3="2.16789"
                           xFract="0.13657575"
                           y3="1.31426"
                           yFract="0.14651336"
                           z3="7.55414"
                           zFract="0.34772418"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50304"
                           xFract="0.14162865"
                           y3="3.5474"
                           yFract="0.39546322"
                           z3="7.70469"
                           zFract="0.34724036"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8128"
                           xFract="0.39331871"
                           y3="1.29492"
                           yFract="0.14435734"
                           z3="7.72416"
                           zFract="0.34814093"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06322"
                           xFract="0.38997076"
                           y3="3.53185"
                           yFract="0.39372971"
                           z3="7.88484"
                           zFract="0.3483729"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.60919"
                           xFract="0.06419486"
                           y3="5.1266"
                           yFract="0.57151202"
                           z3="5.67219"
                           zFract="0.24846509"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89536"
                           xFract="0.06601747"
                           y3="7.33265"
                           yFract="0.8174419"
                           z3="5.82539"
                           zFract="0.2482928"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22433"
                           xFract="0.31786687"
                           y3="5.11074"
                           yFract="0.56974395"
                           z3="5.82719"
                           zFract="0.24825374"/>
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                           id="a28"
                           x3="7.52176"
                           xFract="0.31995439"
                           y3="7.33162"
                           yFract="0.81732707"
                           z3="6.01441"
                           zFract="0.24962823"/>
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                           x3="4.76408"
                           xFract="0.14017412"
                           y3="5.76872"
                           yFract="0.64309539"
                           z3="7.93026"
                           zFract="0.3505273"/>
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                           id="a30"
                           x3="6.02548"
                           xFract="0.1365337"
                           y3="8.03003"
                           yFract="0.89518564"
                           z3="8.01803"
                           zFract="0.3472492"/>
                     <atom elementType="Cu"
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                           x3="7.34556"
                           xFract="0.38728608"
                           y3="5.8124"
                           yFract="0.64796483"
                           z3="8.13875"
                           zFract="0.35283568"/>
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                           id="a32"
                           x3="8.65285"
                           xFract="0.39070377"
                           y3="8.02649"
                           yFract="0.894791"
                           z3="8.19907"
                           zFract="0.34820977"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21929"
                           xFract="0.56701313"
                           y3="0.61536"
                           yFract="0.06860017"
                           z3="5.71897"
                           zFract="0.25067354"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.4895"
                           xFract="0.56364736"
                           y3="2.88706"
                           yFract="0.32184869"
                           z3="5.84496"
                           zFract="0.24915472"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81128"
                           xFract="0.81833296"
                           y3="0.60156"
                           yFract="0.06706175"
                           z3="5.80247"
                           zFract="0.24715436"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0709"
                           xFract="0.81362032"
                           y3="2.87908"
                           yFract="0.32095908"
                           z3="5.97872"
                           zFract="0.24802612"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38183"
                           xFract="0.64254574"
                           y3="1.27884"
                           yFract="0.14256475"
                           z3="7.86415"
                           zFract="0.34735529"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65722"
                           xFract="0.64341126"
                           y3="3.48336"
                           yFract="0.38832406"
                           z3="8.13742"
                           zFract="0.35287791"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95664"
                           xFract="0.89131637"
                           y3="1.28104"
                           yFract="0.14281"
                           z3="8.00933"
                           zFract="0.34676715"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a47 a48" 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 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
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               <molecule id="calculation.position.47">
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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"
                           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="1.04426"
                           xFract="0.06728716"
                           y3="0.60607"
                           yFract="0.06756452"
                           z3="5.36801"
                           zFract="0.24907404"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35887"
                           xFract="0.06950661"
                           y3="2.85448"
                           yFract="0.31821668"
                           z3="5.52381"
                           zFract="0.24887153"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63284"
                           xFract="0.31724949"
                           y3="0.61078"
                           yFract="0.06808959"
                           z3="5.51478"
                           zFract="0.24851694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91183"
                           xFract="0.31707029"
                           y3="2.84038"
                           yFract="0.31664482"
                           z3="5.66013"
                           zFract="0.24795592"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16923"
                           xFract="0.1362627"
                           y3="1.32223"
                           yFract="0.14740185"
                           z3="7.53176"
                           zFract="0.34665179"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5039"
                           xFract="0.14157462"
                           y3="3.54987"
                           yFract="0.39573858"
                           z3="7.69973"
                           zFract="0.3469999"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79968"
                           xFract="0.39262411"
                           y3="1.28459"
                           yFract="0.14320576"
                           z3="7.72499"
                           zFract="0.34823517"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0503"
                           xFract="0.38917166"
                           y3="3.52375"
                           yFract="0.39282672"
                           z3="7.85729"
                           zFract="0.34712474"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62133"
                           xFract="0.06545888"
                           y3="5.12497"
                           yFract="0.57133031"
                           z3="5.67109"
                           zFract="0.24838091"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90768"
                           xFract="0.06724558"
                           y3="7.33198"
                           yFract="0.81736721"
                           z3="5.82757"
                           zFract="0.24836115"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2167"
                           xFract="0.31707378"
                           y3="5.11174"
                           yFract="0.56985543"
                           z3="5.8070"
                           zFract="0.24732214"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51145"
                           xFract="0.31882728"
                           y3="7.33397"
                           yFract="0.81758905"
                           z3="6.01201"
                           zFract="0.24954089"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76461"
                           xFract="0.13973002"
                           y3="5.77764"
                           yFract="0.64408979"
                           z3="7.91602"
                           zFract="0.34983947"/>
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                           id="a30"
                           x3="6.0419"
                           xFract="0.13772944"
                           y3="8.03708"
                           yFract="0.89597157"
                           z3="8.00943"
                           zFract="0.34678456"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3405"
                           xFract="0.38760382"
                           y3="5.79787"
                           yFract="0.64634503"
                           z3="8.12883"
                           zFract="0.35240682"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66605"
                           xFract="0.3927122"
                           y3="8.0133"
                           yFract="0.89332058"
                           z3="8.19894"
                           zFract="0.34818758"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20922"
                           xFract="0.56631516"
                           y3="0.6104"
                           yFract="0.06804723"
                           z3="5.72653"
                           zFract="0.25106733"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49214"
                           xFract="0.56358769"
                           y3="2.89273"
                           yFract="0.32248078"
                           z3="5.85319"
                           zFract="0.24952567"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80368"
                           xFract="0.81684476"
                           y3="0.61513"
                           yFract="0.06857453"
                           z3="5.79376"
                           zFract="0.24674295"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07428"
                           xFract="0.81359553"
                           y3="2.88541"
                           yFract="0.32166475"
                           z3="5.98875"
                           zFract="0.2484787"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36754"
                           xFract="0.64162364"
                           y3="1.27057"
                           yFract="0.14164281"
                           z3="7.85591"
                           zFract="0.34702182"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65894"
                           xFract="0.64430554"
                           y3="3.47025"
                           yFract="0.38686256"
                           z3="8.1416"
                           zFract="0.35309193"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97468"
                           xFract="0.89401978"
                           y3="1.26376"
                           yFract="0.14088363"
                           z3="8.00299"
                           zFract="0.34644502"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27437"
                           xFract="0.89427889"
                           y3="3.5215"
                           yFract="0.3925759"
                           z3="8.11984"
                           zFract="0.34443351"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.49">
                  <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="1.04104"
                           xFract="0.06695036"
                           y3="0.60653"
                           yFract="0.06761581"
                           z3="5.36476"
                           zFract="0.24892933"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35756"
                           xFract="0.06912954"
                           y3="2.85899"
                           yFract="0.31871945"
                           z3="5.51579"
                           zFract="0.24848964"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62858"
                           xFract="0.31722974"
                           y3="0.60372"
                           yFract="0.06730255"
                           z3="5.51028"
                           zFract="0.24832885"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91296"
                           xFract="0.31751715"
                           y3="2.8343"
                           yFract="0.31596702"
                           z3="5.65693"
                           zFract="0.24781193"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17166"
                           xFract="0.13648593"
                           y3="1.32244"
                           yFract="0.14742526"
                           z3="7.52133"
                           zFract="0.34615266"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4966"
                           xFract="0.14141928"
                           y3="3.53996"
                           yFract="0.39463381"
                           z3="7.69744"
                           zFract="0.34692954"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78697"
                           xFract="0.39171814"
                           y3="1.27878"
                           yFract="0.14255806"
                           z3="7.72975"
                           zFract="0.34850598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04951"
                           xFract="0.38958508"
                           y3="3.51493"
                           yFract="0.39184347"
                           z3="7.84058"
                           zFract="0.34635388"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62714"
                           xFract="0.06608492"
                           y3="5.12381"
                           yFract="0.57120099"
                           z3="5.66923"
                           zFract="0.24827839"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90565"
                           xFract="0.06698604"
                           y3="7.33312"
                           yFract="0.81749429"
                           z3="5.8300"
                           zFract="0.24847968"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2184"
                           xFract="0.31735473"
                           y3="5.10964"
                           yFract="0.56962133"
                           z3="5.79988"
                           zFract="0.24698504"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51369"
                           xFract="0.31905381"
                           y3="7.33379"
                           yFract="0.81756898"
                           z3="6.00823"
                           zFract="0.2493565"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7659"
                           xFract="0.13905562"
                           y3="5.79203"
                           yFract="0.64569398"
                           z3="7.91169"
                           zFract="0.34960755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05629"
                           xFract="0.1391271"
                           y3="8.03696"
                           yFract="0.89595819"
                           z3="8.00654"
                           zFract="0.34660697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.33893"
                           xFract="0.38815619"
                           y3="5.78519"
                           yFract="0.64493146"
                           z3="8.12412"
                           zFract="0.35221045"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66802"
                           xFract="0.39312309"
                           y3="8.00933"
                           yFract="0.89287801"
                           z3="8.19764"
                           zFract="0.34812723"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20364"
                           xFract="0.56608119"
                           y3="0.6049"
                           yFract="0.06743409"
                           z3="5.72398"
                           zFract="0.25097239"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49336"
                           xFract="0.56396939"
                           y3="2.88798"
                           yFract="0.32195125"
                           z3="5.85724"
                           zFract="0.24972104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7990"
                           xFract="0.81594256"
                           y3="0.62323"
                           yFract="0.06947752"
                           z3="5.79193"
                           zFract="0.24665664"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0817"
                           xFract="0.81440386"
                           y3="2.88377"
                           yFract="0.32148192"
                           z3="5.9910"
                           zFract="0.24856612"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36841"
                           xFract="0.64162889"
                           y3="1.27199"
                           yFract="0.14180111"
                           z3="7.85887"
                           zFract="0.3471565"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65955"
                           xFract="0.64492426"
                           y3="3.46017"
                           yFract="0.38573884"
                           z3="8.15324"
                           zFract="0.35365583"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97307"
                           xFract="0.89417568"
                           y3="1.25815"
                           yFract="0.14025823"
                           z3="8.00599"
                           zFract="0.34660049"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27467"
                           xFract="0.89422459"
                           y3="3.5230"
                           yFract="0.39274312"
                           z3="8.11444"
                           zFract="0.34417553"/>
                     <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"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.51">
                  <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="1.03513"
                           xFract="0.06628467"
                           y3="0.60823"
                           yFract="0.06780532"
                           z3="5.35873"
                           zFract="0.24865923"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35515"
                           xFract="0.06850119"
                           y3="2.86611"
                           yFract="0.31951319"
                           z3="5.50237"
                           zFract="0.24785196"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62094"
                           xFract="0.31711762"
                           y3="0.59244"
                           yFract="0.06604506"
                           z3="5.5032"
                           zFract="0.24803592"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91502"
                           xFract="0.3183832"
                           y3="2.82229"
                           yFract="0.31462815"
                           z3="5.65122"
                           zFract="0.24755682"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.17439"
                           xFract="0.1367837"
                           y3="1.32183"
                           yFract="0.14735726"
                           z3="7.50447"
                           zFract="0.34535086"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48393"
                           xFract="0.14112025"
                           y3="3.52329"
                           yFract="0.39277544"
                           z3="7.69249"
                           zFract="0.34676055"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76634"
                           xFract="0.39032702"
                           y3="1.26792"
                           yFract="0.14134739"
                           z3="7.73843"
                           zFract="0.34899291"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04927"
                           xFract="0.39042317"
                           y3="3.49942"
                           yFract="0.39011442"
                           z3="7.81187"
                           zFract="0.34502681"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63629"
                           xFract="0.06705936"
                           y3="5.12219"
                           yFract="0.5710204"
                           z3="5.66655"
                           zFract="0.24812833"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90031"
                           xFract="0.06624662"
                           y3="7.33714"
                           yFract="0.81794244"
                           z3="5.83362"
                           zFract="0.24865906"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22303"
                           xFract="0.31800497"
                           y3="5.10599"
                           yFract="0.56921442"
                           z3="5.79075"
                           zFract="0.2465473"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5172"
                           xFract="0.31949583"
                           y3="7.33194"
                           yFract="0.81736275"
                           z3="6.00074"
                           zFract="0.24899631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76732"
                           xFract="0.13802229"
                           y3="5.81311"
                           yFract="0.64804398"
                           z3="7.90448"
                           zFract="0.3492283"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08008"
                           xFract="0.14151505"
                           y3="8.03537"
                           yFract="0.89578094"
                           z3="8.00277"
                           zFract="0.34636323"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.33524"
                           xFract="0.38904229"
                           y3="5.76281"
                           yFract="0.64243655"
                           z3="8.11664"
                           zFract="0.3519058"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66956"
                           xFract="0.39363457"
                           y3="8.0028"
                           yFract="0.89215004"
                           z3="8.19663"
                           zFract="0.34808607"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19473"
                           xFract="0.56573135"
                           y3="0.59569"
                           yFract="0.06640736"
                           z3="5.72097"
                           zFract="0.25087156"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49725"
                           xFract="0.56482854"
                           y3="2.87928"
                           yFract="0.32098138"
                           z3="5.86197"
                           zFract="0.24994736"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79193"
                           xFract="0.81461943"
                           y3="0.63475"
                           yFract="0.07076176"
                           z3="5.79069"
                           zFract="0.24659934"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09311"
                           xFract="0.81570393"
                           y3="2.88022"
                           yFract="0.32108617"
                           z3="5.99279"
                           zFract="0.24862352"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36589"
                           xFract="0.64134198"
                           y3="1.27277"
                           yFract="0.14188807"
                           z3="7.86296"
                           zFract="0.34735531"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66023"
                           xFract="0.64598178"
                           y3="3.44231"
                           yFract="0.38374781"
                           z3="8.17138"
                           zFract="0.35453899"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97087"
                           xFract="0.89445669"
                           y3="1.24926"
                           yFract="0.13926718"
                           z3="8.01025"
                           zFract="0.34682254"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27389"
                           xFract="0.89404924"
                           y3="3.5248"
                           yFract="0.39294378"
                           z3="8.10573"
                           zFract="0.3437641"/>
                     <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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                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a56" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
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                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <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="1.02539"
                           xFract="0.0648356"
                           y3="0.61737"
                           yFract="0.06882425"
                           z3="5.34851"
                           zFract="0.2481902"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35119"
                           xFract="0.06794015"
                           y3="2.86932"
                           yFract="0.31987104"
                           z3="5.48989"
                           zFract="0.2472696"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6098"
                           xFract="0.31639062"
                           y3="0.58614"
                           yFract="0.06534273"
                           z3="5.50012"
                           zFract="0.24793337"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91829"
                           xFract="0.32013866"
                           y3="2.79637"
                           yFract="0.31173859"
                           z3="5.64308"
                           zFract="0.24720688"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16609"
                           xFract="0.13643507"
                           y3="1.31366"
                           yFract="0.14644647"
                           z3="7.49351"
                           zFract="0.34487169"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.46838"
                           xFract="0.14051727"
                           y3="3.50708"
                           yFract="0.39096836"
                           z3="7.67889"
                           zFract="0.34619126"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.75226"
                           xFract="0.39004106"
                           y3="1.24856"
                           yFract="0.13918914"
                           z3="7.75222"
                           zFract="0.34971606"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0576"
                           xFract="0.39236566"
                           y3="3.47894"
                           yFract="0.38783132"
                           z3="7.77891"
                           zFract="0.34348293"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.64024"
                           xFract="0.06738065"
                           y3="5.12328"
                           yFract="0.57114191"
                           z3="5.66764"
                           zFract="0.24816651"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.87959"
                           xFract="0.06308813"
                           y3="7.35795"
                           yFract="0.82026233"
                           z3="5.83347"
                           zFract="0.24867702"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24178"
                           xFract="0.32006621"
                           y3="5.10151"
                           yFract="0.568715"
                           z3="5.80471"
                           zFract="0.24715888"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51867"
                           xFract="0.32042203"
                           y3="7.31782"
                           yFract="0.81578865"
                           z3="5.98444"
                           zFract="0.24824712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76274"
                           xFract="0.13783667"
                           y3="5.80848"
                           yFract="0.64752783"
                           z3="7.89792"
                           zFract="0.34893995"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09983"
                           xFract="0.14412608"
                           y3="8.02273"
                           yFract="0.89437183"
                           z3="8.0079"
                           zFract="0.34656923"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32307"
                           xFract="0.3895457"
                           y3="5.73256"
                           yFract="0.63906428"
                           z3="8.11285"
                           zFract="0.35181274"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65697"
                           xFract="0.3927091"
                           y3="7.99755"
                           yFract="0.89156477"
                           z3="8.20507"
                           zFract="0.34852911"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.18986"
                           xFract="0.56574871"
                           y3="0.5869"
                           yFract="0.06542746"
                           z3="5.72831"
                           zFract="0.25124637"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51585"
                           xFract="0.56740505"
                           y3="2.86526"
                           yFract="0.31941843"
                           z3="5.84996"
                           zFract="0.24935084"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79162"
                           xFract="0.81491154"
                           y3="0.62895"
                           yFract="0.07011518"
                           z3="5.80416"
                           zFract="0.24724503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09561"
                           xFract="0.81649813"
                           y3="2.87027"
                           yFract="0.31997695"
                           z3="5.97847"
                           zFract="0.24795774"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.33144"
                           xFract="0.63868659"
                           y3="1.26062"
                           yFract="0.14053359"
                           z3="7.85986"
                           zFract="0.34732885"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65817"
                           xFract="0.64715149"
                           y3="3.41766"
                           yFract="0.38099984"
                           z3="8.17753"
                           zFract="0.35487607"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97265"
                           xFract="0.89486809"
                           y3="1.24495"
                           yFract="0.1387867"
                           z3="8.00798"
                           zFract="0.34671757"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26277"
                           xFract="0.89320422"
                           y3="3.52066"
                           yFract="0.39248225"
                           z3="8.10031"
                           zFract="0.34354755"/>
                     <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="8.78165"
                           xFract="0.567353"
                           y3="5.06961"
                           yFract="0.56515879"
                           z3="6.08836"
                           zFract="0.25325732"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06477"
                           xFract="0.56735534"
                           y3="7.30313"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
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                     <bond atomRefs2="a38 a57" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <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="1.03205"
                           xFract="0.06581924"
                           y3="0.61125"
                           yFract="0.06814199"
                           z3="5.35574"
                           zFract="0.2485221"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35347"
                           xFract="0.06842154"
                           y3="2.86462"
                           yFract="0.31934709"
                           z3="5.50077"
                           zFract="0.24778386"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61714"
                           xFract="0.31678528"
                           y3="0.59181"
                           yFract="0.06597482"
                           z3="5.5049"
                           zFract="0.24812809"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91533"
                           xFract="0.3190068"
                           y3="2.8116"
                           yFract="0.31343643"
                           z3="5.64805"
                           zFract="0.24742432"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16742"
                           xFract="0.13632319"
                           y3="1.31799"
                           yFract="0.14692918"
                           z3="7.50301"
                           zFract="0.34530854"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4800"
                           xFract="0.14093749"
                           y3="3.51974"
                           yFract="0.39237969"
                           z3="7.68511"
                           zFract="0.34642985"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.76439"
                           xFract="0.39061387"
                           y3="1.25936"
                           yFract="0.14039312"
                           z3="7.74345"
                           zFract="0.34924952"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05383"
                           xFract="0.39134041"
                           y3="3.49084"
                           yFract="0.38915793"
                           z3="7.80155"
                           zFract="0.3445414"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.63608"
                           xFract="0.06700296"
                           y3="5.12284"
                           yFract="0.57109286"
                           z3="5.66801"
                           zFract="0.24819669"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89193"
                           xFract="0.06487682"
                           y3="7.34722"
                           yFract="0.81906616"
                           z3="5.83324"
                           zFract="0.24864849"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23063"
                           xFract="0.3188046"
                           y3="5.10482"
                           yFract="0.56908399"
                           z3="5.80098"
                           zFract="0.24700966"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51634"
                           xFract="0.3197992"
                           y3="7.32498"
                           yFract="0.81658685"
                           z3="5.99431"
                           zFract="0.24870725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76576"
                           xFract="0.1385262"
                           y3="5.80132"
                           yFract="0.64672963"
                           z3="7.90334"
                           zFract="0.34919874"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08237"
                           xFract="0.14208292"
                           y3="8.02913"
                           yFract="0.8950853"
                           z3="8.00518"
                           zFract="0.34648067"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32896"
                           xFract="0.38905552"
                           y3="5.75164"
                           yFract="0.64119132"
                           z3="8.11676"
                           zFract="0.35194823"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66232"
                           xFract="0.39307132"
                           y3="8.00034"
                           yFract="0.8918758"
                           z3="8.20115"
                           zFract="0.34832419"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.19522"
                           xFract="0.56594087"
                           y3="0.59277"
                           yFract="0.06608184"
                           z3="5.72588"
                           zFract="0.25110652"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50709"
                           xFract="0.56610069"
                           y3="2.8735"
                           yFract="0.32033703"
                           z3="5.85253"
                           zFract="0.24948353"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7935"
                           xFract="0.81529429"
                           y3="0.62533"
                           yFract="0.06971162"
                           z3="5.80001"
                           zFract="0.24704998"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0907"
                           xFract="0.81574308"
                           y3="2.87532"
                           yFract="0.32053992"
                           z3="5.98327"
                           zFract="0.24818979"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.34778"
                           xFract="0.63999843"
                           y3="1.26544"
                           yFract="0.14107092"
                           z3="7.86136"
                           zFract="0.34734437"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65643"
                           xFract="0.64622363"
                           y3="3.43134"
                           yFract="0.38252488"
                           z3="8.16727"
                           zFract="0.35437449"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97104"
                           xFract="0.89450089"
                           y3="1.24876"
                           yFract="0.13921144"
                           z3="8.00669"
                           zFract="0.34665503"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26779"
                           xFract="0.89365505"
                           y3="3.52128"
                           yFract="0.39255137"
                           z3="8.1055"
                           zFract="0.34377674"/>
                     <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="8.78001"
                           xFract="0.56695735"
                           y3="5.07388"
                           yFract="0.56563481"
                           z3="6.08537"
                           zFract="0.25311394"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06819"
                           xFract="0.5672478"
                           y3="7.31102"
                           yFract="0.81503059"
                           z3="6.21328"
                           zFract="0.25169151"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37639"
                           xFract="0.81531803"
                           y3="5.12101"
                           yFract="0.57088885"
                           z3="6.14541"
                           zFract="0.2483742"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66752"
                           xFract="0.81533388"
                           y3="7.36823"
                           yFract="0.82140835"
                           z3="6.31317"
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                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <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="1.0363"
                           xFract="0.06642498"
                           y3="0.60774"
                           yFract="0.0677507"
                           z3="5.36108"
                           zFract="0.24876748"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3536"
                           xFract="0.06903384"
                           y3="2.85382"
                           yFract="0.3181431"
                           z3="5.51499"
                           zFract="0.24847198"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62094"
                           xFract="0.31671724"
                           y3="0.59965"
                           yFract="0.06684882"
                           z3="5.51629"
                           zFract="0.24864107"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91118"
                           xFract="0.31849902"
                           y3="2.81352"
                           yFract="0.31365047"
                           z3="5.64935"
                           zFract="0.24749438"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15473"
                           xFract="0.13516149"
                           y3="1.31682"
                           yFract="0.14679875"
                           z3="7.5153"
                           zFract="0.34592658"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4905"
                           xFract="0.14123056"
                           y3="3.53274"
                           yFract="0.39382893"
                           z3="7.67948"
                           zFract="0.34611239"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.77989"
                           xFract="0.39215104"
                           y3="1.25866"
                           yFract="0.14031509"
                           z3="7.73993"
                           zFract="0.34904"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05745"
                           xFract="0.39163314"
                           y3="3.49187"
                           yFract="0.38927275"
                           z3="7.81628"
                           zFract="0.34522375"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62889"
                           xFract="0.06627185"
                           y3="5.12349"
                           yFract="0.57116532"
                           z3="5.6717"
                           zFract="0.24839033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89409"
                           xFract="0.06486016"
                           y3="7.35128"
                           yFract="0.81951876"
                           z3="5.83203"
                           zFract="0.24857842"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22871"
                           xFract="0.31846129"
                           y3="5.10766"
                           yFract="0.5694006"
                           z3="5.81674"
                           zFract="0.24775354"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51075"
                           xFract="0.31943821"
                           y3="7.32175"
                           yFract="0.81622677"
                           z3="5.99663"
                           zFract="0.24883816"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76733"
                           xFract="0.14071707"
                           y3="5.7646"
                           yFract="0.64263609"
                           z3="7.90968"
                           zFract="0.34955447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05891"
                           xFract="0.13997677"
                           y3="8.02622"
                           yFract="0.8947609"
                           z3="8.0059"
                           zFract="0.34658718"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32513"
                           xFract="0.38828713"
                           y3="5.75881"
                           yFract="0.64199063"
                           z3="8.12336"
                           zFract="0.3522585"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65557"
                           xFract="0.39245938"
                           y3="7.99961"
                           yFract="0.89179442"
                           z3="8.20442"
                           zFract="0.34849906"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.20496"
                           xFract="0.56669802"
                           y3="0.59609"
                           yFract="0.06645196"
                           z3="5.73239"
                           zFract="0.25137982"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51382"
                           xFract="0.56669127"
                           y3="2.87458"
                           yFract="0.32045742"
                           z3="5.83661"
                           zFract="0.24871169"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79988"
                           xFract="0.81734871"
                           y3="0.59944"
                           yFract="0.06682541"
                           z3="5.81314"
                           zFract="0.24769388"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.0776"
                           xFract="0.81460005"
                           y3="2.8731"
                           yFract="0.32029243"
                           z3="5.97077"
                           zFract="0.24764193"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3357"
                           xFract="0.63926497"
                           y3="1.25762"
                           yFract="0.14019915"
                           z3="7.8604"
                           zFract="0.34734703"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64551"
                           xFract="0.64523302"
                           y3="3.43017"
                           yFract="0.38239445"
                           z3="8.1419"
                           zFract="0.35321177"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96881"
                           xFract="0.89399989"
                           y3="1.2539"
                           yFract="0.13978444"
                           z3="7.9970"
                           zFract="0.346196"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26294"
                           xFract="0.89354718"
                           y3="3.51478"
                           yFract="0.39182675"
                           z3="8.11343"
                           zFract="0.34417548"/>
                     <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="8.78016"
                           xFract="0.56761546"
                           y3="5.06229"
                           yFract="0.56434276"
                           z3="6.07044"
                           zFract="0.25242892"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09058"
                           xFract="0.56935381"
                           y3="7.31207"
                           yFract="0.81514764"
                           z3="6.21655"
                           zFract="0.25177933"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36033"
                           xFract="0.81365676"
                           y3="5.12297"
                           yFract="0.57110735"
                           z3="6.15697"
                           zFract="0.24896232"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66126"
                           xFract="0.81568945"
                           y3="7.35093"
                           yFract="0.81947975"
                           z3="6.30374"
                           zFract="0.24840768"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9417"
                           xFract="0.6428998"
                           y3="5.7285"
                           yFract="0.63861168"
                           z3="8.23847"
                           zFract="0.35018637"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22722"
                           xFract="0.64125829"
                           y3="7.9958"
                           yFract="0.89136968"
                           z3="8.38641"
                           zFract="0.34966565"/>
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                     <scalar units="unit:dalton">4447.657409999996</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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                           y3="0.59784"
                           yFract="0.06664705"
                           z3="5.51981"
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                           yFract="0.31407855"
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                           z3="7.73912"
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                           z3="1.74864"
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                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <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="1.04562"
                           xFract="0.06745694"
                           y3="0.60538"
                           yFract="0.0674876"
                           z3="5.36448"
                           zFract="0.24890483"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34248"
                           xFract="0.06822881"
                           y3="2.84896"
                           yFract="0.31760131"
                           z3="5.52719"
                           zFract="0.24908741"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62752"
                           xFract="0.31765427"
                           y3="0.59423"
                           yFract="0.0662446"
                           z3="5.52681"
                           zFract="0.24912715"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91923"
                           xFract="0.31864023"
                           y3="2.82499"
                           yFract="0.31492914"
                           z3="5.65385"
                           zFract="0.24766417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15033"
                           xFract="0.1348189"
                           y3="1.31533"
                           yFract="0.14663264"
                           z3="7.5379"
                           zFract="0.34700735"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49306"
                           xFract="0.14173402"
                           y3="3.52813"
                           yFract="0.39331501"
                           z3="7.67868"
                           zFract="0.34607498"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78284"
                           xFract="0.39216354"
                           y3="1.26357"
                           yFract="0.14086245"
                           z3="7.7375"
                           zFract="0.34890871"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0603"
                           xFract="0.39200693"
                           y3="3.4901"
                           yFract="0.38907543"
                           z3="7.83935"
                           zFract="0.34630622"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61787"
                           xFract="0.06523937"
                           y3="5.1229"
                           yFract="0.57109955"
                           z3="5.66852"
                           zFract="0.24827318"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89132"
                           xFract="0.06560751"
                           y3="7.3330"
                           yFract="0.81748091"
                           z3="5.83849"
                           zFract="0.24892153"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22233"
                           xFract="0.31798062"
                           y3="5.10521"
                           yFract="0.56912747"
                           z3="5.82394"
                           zFract="0.24811551"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52354"
                           xFract="0.32051295"
                           y3="7.32466"
                           yFract="0.81655117"
                           z3="6.00514"
                           zFract="0.24919764"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78291"
                           xFract="0.14306717"
                           y3="5.7494"
                           yFract="0.6409416"
                           z3="7.92782"
                           zFract="0.35039019"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.03425"
                           xFract="0.13838156"
                           y3="8.01202"
                           yFract="0.89317789"
                           z3="8.00902"
                           zFract="0.34682916"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3435"
                           xFract="0.38988183"
                           y3="5.76207"
                           yFract="0.64235405"
                           z3="8.13561"
                           zFract="0.35277763"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64738"
                           xFract="0.3915955"
                           y3="8.00091"
                           yFract="0.89193935"
                           z3="8.19914"
                           zFract="0.34827157"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21746"
                           xFract="0.56759923"
                           y3="0.60162"
                           yFract="0.06706844"
                           z3="5.71838"
                           zFract="0.25067395"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50002"
                           xFract="0.56595315"
                           y3="2.86385"
                           yFract="0.31926125"
                           z3="5.83128"
                           zFract="0.24851812"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79956"
                           xFract="0.81880602"
                           y3="0.57264"
                           yFract="0.06383776"
                           z3="5.82023"
                           zFract="0.24807385"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08032"
                           xFract="0.81553213"
                           y3="2.86105"
                           yFract="0.3189491"
                           z3="5.96515"
                           zFract="0.24738923"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35995"
                           xFract="0.64118538"
                           y3="1.26525"
                           yFract="0.14104974"
                           z3="7.87905"
                           zFract="0.34814365"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63223"
                           xFract="0.64318854"
                           y3="3.44387"
                           yFract="0.38392172"
                           z3="8.12414"
                           zFract="0.35238983"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9384"
                           xFract="0.89022458"
                           y3="1.26895"
                           yFract="0.14146221"
                           z3="8.00022"
                           zFract="0.34641044"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25359"
                           xFract="0.89256451"
                           y3="3.5162"
                           yFract="0.39198505"
                           z3="8.12059"
                           zFract="0.34453768"/>
                     <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="8.76949"
                           xFract="0.5661448"
                           y3="5.0702"
                           yFract="0.56522456"
                           z3="6.05473"
                           zFract="0.25170578"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08005"
                           xFract="0.56737413"
                           y3="7.32939"
                           yFract="0.81707847"
                           z3="6.20345"
                           zFract="0.25116313"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3617"
                           xFract="0.81484595"
                           y3="5.10394"
                           yFract="0.56898589"
                           z3="6.16628"
                           zFract="0.24942911"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6668"
                           xFract="0.81727951"
                           y3="7.33194"
                           yFract="0.81736275"
                           z3="6.30708"
                           zFract="0.24858089"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94138"
                           xFract="0.64256622"
                           y3="5.73395"
                           yFract="0.63921924"
                           z3="8.2118"
                           zFract="0.34892071"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2353"
                           xFract="0.6419566"
                           y3="7.99729"
                           yFract="0.89153579"
                           z3="8.3771"
                           zFract="0.34920089"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53169"
                           xFract="0.89317168"
                           y3="5.73009"
                           yFract="0.63878893"
                           z3="8.32948"
                           zFract="0.34700135"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82832"
                           xFract="0.89281236"
                           y3="7.99364"
                           yFract="0.89112889"
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <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="1.04213"
                           xFract="0.06743222"
                           y3="0.59975"
                           yFract="0.06685997"
                           z3="5.37577"
                           zFract="0.24945663"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34353"
                           xFract="0.0684858"
                           y3="2.84616"
                           yFract="0.31728917"
                           z3="5.52697"
                           zFract="0.24907869"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62905"
                           xFract="0.31738902"
                           y3="0.60167"
                           yFract="0.06707401"
                           z3="5.52503"
                           zFract="0.24902638"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91859"
                           xFract="0.31834624"
                           y3="2.82917"
                           yFract="0.31539513"
                           z3="5.65716"
                           zFract="0.2478151"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14038"
                           xFract="0.13407033"
                           y3="1.31149"
                           yFract="0.14620456"
                           z3="7.5440"
                           zFract="0.34733008"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49841"
                           xFract="0.14246608"
                           y3="3.52426"
                           yFract="0.39288358"
                           z3="7.69434"
                           zFract="0.34680437"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78637"
                           xFract="0.39242036"
                           y3="1.26509"
                           yFract="0.1410319"
                           z3="7.73422"
                           zFract="0.34874134"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04562"
                           xFract="0.39037021"
                           y3="3.49402"
                           yFract="0.38951243"
                           z3="7.85821"
                           zFract="0.34723128"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.61893"
                           xFract="0.06592491"
                           y3="5.1124"
                           yFract="0.56992901"
                           z3="5.67228"
                           zFract="0.24846494"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89583"
                           xFract="0.06697583"
                           y3="7.31621"
                           yFract="0.81560917"
                           z3="5.84178"
                           zFract="0.24909168"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21989"
                           xFract="0.31795634"
                           y3="5.1014"
                           yFract="0.56870273"
                           z3="5.82246"
                           zFract="0.24805914"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52278"
                           xFract="0.32029566"
                           y3="7.32725"
                           yFract="0.81683991"
                           z3="6.00613"
                           zFract="0.24924218"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78475"
                           xFract="0.14417796"
                           y3="5.7326"
                           yFract="0.63906874"
                           z3="7.94701"
                           zFract="0.35131774"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0393"
                           xFract="0.13858929"
                           y3="8.01707"
                           yFract="0.89374086"
                           z3="8.00729"
                           zFract="0.34672458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35955"
                           xFract="0.39168596"
                           y3="5.75752"
                           yFract="0.64184682"
                           z3="8.13288"
                           zFract="0.3526102"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.64852"
                           xFract="0.39138973"
                           y3="8.0066"
                           yFract="0.89257367"
                           z3="8.19758"
                           zFract="0.34818523"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22111"
                           xFract="0.56800704"
                           y3="0.60063"
                           yFract="0.06695807"
                           z3="5.7176"
                           zFract="0.25062829"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49335"
                           xFract="0.56573432"
                           y3="2.85618"
                           yFract="0.3184062"
                           z3="5.84418"
                           zFract="0.24915841"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79965"
                           xFract="0.81884137"
                           y3="0.57216"
                           yFract="0.06378425"
                           z3="5.81542"
                           zFract="0.24784761"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08124"
                           xFract="0.81600034"
                           y3="2.85422"
                           yFract="0.3181877"
                           z3="5.96977"
                           zFract="0.24761581"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35683"
                           xFract="0.6410365"
                           y3="1.2625"
                           yFract="0.14074317"
                           z3="7.8765"
                           zFract="0.34803701"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63191"
                           xFract="0.64171713"
                           y3="3.46981"
                           yFract="0.38681351"
                           z3="8.11827"
                           zFract="0.35207066"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94749"
                           xFract="0.89133427"
                           y3="1.26479"
                           yFract="0.14099846"
                           z3="8.00158"
                           zFract="0.34645528"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24774"
                           xFract="0.89188796"
                           y3="3.5182"
                           yFract="0.39220801"
                           z3="8.12634"
                           zFract="0.34482233"/>
                     <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="8.76616"
                           xFract="0.56566131"
                           y3="5.07311"
                           yFract="0.56554897"
                           z3="6.04802"
                           zFract="0.25139415"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07493"
                           xFract="0.56672428"
                           y3="7.33218"
                           yFract="0.8173895"
                           z3="6.19307"
                           zFract="0.25068383"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36685"
                           xFract="0.81564475"
                           y3="5.09852"
                           yFract="0.56838167"
                           z3="6.16081"
                           zFract="0.2491654"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66228"
                           xFract="0.8170064"
                           y3="7.32899"
                           yFract="0.81703388"
                           z3="6.31658"
                           zFract="0.24904678"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9379"
                           xFract="0.64218651"
                           y3="5.73473"
                           yFract="0.63930619"
                           z3="8.20527"
                           zFract="0.34862156"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24189"
                           xFract="0.6424348"
                           y3="8.00015"
                           yFract="0.89185462"
                           z3="8.36766"
                           zFract="0.348732"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52724"
                           xFract="0.89301029"
                           y3="5.72525"
                           yFract="0.63824937"
                           z3="8.33605"
                           zFract="0.34733204"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83174"
                           xFract="0.89322069"
                           y3="7.99224"
                           yFract="0.89097282"
                           z3="8.50909"
                           zFract="0.34794053"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.10385"
                           xFract="0.2751154"
                           y3="0.4487"
                           yFract="0.05002096"
                           z3="9.85086"
                           zFract="0.45475844"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.50338"
                           xFract="0.81398708"
                           y3="7.10676"
                           yFract="0.79225974"
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                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <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="1.03511"
                           xFract="0.06705073"
                           y3="0.5944"
                           yFract="0.06626356"
                           z3="5.37664"
                           zFract="0.24952684"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34938"
                           xFract="0.06913958"
                           y3="2.84457"
                           yFract="0.31711192"
                           z3="5.52979"
                           zFract="0.24919742"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62524"
                           xFract="0.31643543"
                           y3="0.61221"
                           yFract="0.06824901"
                           z3="5.5190"
                           zFract="0.24873546"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9153"
                           xFract="0.31815372"
                           y3="2.82691"
                           yFract="0.31514318"
                           z3="5.66137"
                           zFract="0.24802687"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14153"
                           xFract="0.13434698"
                           y3="1.30851"
                           yFract="0.14587235"
                           z3="7.54966"
                           zFract="0.34759861"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.48594"
                           xFract="0.14178212"
                           y3="3.51487"
                           yFract="0.39183678"
                           z3="7.71241"
                           zFract="0.34770803"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.7859"
                           xFract="0.3925132"
                           y3="1.2626"
                           yFract="0.14075432"
                           z3="7.73139"
                           zFract="0.34861342"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03879"
                           xFract="0.38973276"
                           y3="3.49361"
                           yFract="0.38946673"
                           z3="7.8693"
                           zFract="0.34777456"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62375"
                           xFract="0.06702333"
                           y3="5.10101"
                           yFract="0.56865926"
                           z3="5.68436"
                           zFract="0.24903962"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89749"
                           xFract="0.06760053"
                           y3="7.30785"
                           yFract="0.8146772"
                           z3="5.84341"
                           zFract="0.24917771"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22278"
                           xFract="0.31867051"
                           y3="5.09357"
                           yFract="0.56782985"
                           z3="5.82445"
                           zFract="0.2481577"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51527"
                           xFract="0.31950474"
                           y3="7.32842"
                           yFract="0.81697034"
                           z3="6.0013"
                           zFract="0.24903417"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7820"
                           xFract="0.14416591"
                           y3="5.72803"
                           yFract="0.63855928"
                           z3="7.96894"
                           zFract="0.3523673"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05698"
                           xFract="0.14095414"
                           y3="8.00526"
                           yFract="0.89242428"
                           z3="8.0142"
                           zFract="0.34701909"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35064"
                           xFract="0.3905598"
                           y3="5.76229"
                           yFract="0.64237858"
                           z3="8.11669"
                           zFract="0.35186459"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65706"
                           xFract="0.39169436"
                           y3="8.01598"
                           yFract="0.89361935"
                           z3="8.19802"
                           zFract="0.34816566"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21508"
                           xFract="0.56761795"
                           y3="0.59714"
                           yFract="0.06656901"
                           z3="5.71786"
                           zFract="0.25066378"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49372"
                           xFract="0.5655996"
                           y3="2.85925"
                           yFract="0.31874844"
                           z3="5.86222"
                           zFract="0.25000279"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80302"
                           xFract="0.81874676"
                           y3="0.57973"
                           yFract="0.06462815"
                           z3="5.80917"
                           zFract="0.24753055"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.07751"
                           xFract="0.81554593"
                           y3="2.85591"
                           yFract="0.3183761"
                           z3="5.97622"
                           zFract="0.24792786"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36112"
                           xFract="0.64103138"
                           y3="1.27006"
                           yFract="0.14158596"
                           z3="7.87679"
                           zFract="0.34802568"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.63596"
                           xFract="0.64235074"
                           y3="3.46545"
                           yFract="0.38632746"
                           z3="8.11564"
                           zFract="0.35194225"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94473"
                           xFract="0.89091976"
                           y3="1.26745"
                           yFract="0.14129499"
                           z3="8.01564"
                           zFract="0.34712172"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25204"
                           xFract="0.89225253"
                           y3="3.51912"
                           yFract="0.39231057"
                           z3="8.12836"
                           zFract="0.34490363"/>
                     <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="8.77123"
                           xFract="0.56640407"
                           y3="5.06856"
                           yFract="0.56504174"
                           z3="6.04023"
                           zFract="0.25101983"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07695"
                           xFract="0.56739489"
                           y3="7.32362"
                           yFract="0.81643523"
                           z3="6.19116"
                           zFract="0.25060225"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36743"
                           xFract="0.81547536"
                           y3="5.10258"
                           yFract="0.56883428"
                           z3="6.15465"
                           zFract="0.2488665"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65883"
                           xFract="0.81660294"
                           y3="7.33025"
                           yFract="0.81717435"
                           z3="6.31904"
                           zFract="0.24917062"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94926"
                           xFract="0.64274819"
                           y3="5.74439"
                           yFract="0.64038309"
                           z3="8.19911"
                           zFract="0.3482822"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24357"
                           xFract="0.64281766"
                           y3="7.99618"
                           yFract="0.89141205"
                           z3="8.36391"
                           zFract="0.34855697"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52117"
                           xFract="0.8923519"
                           y3="5.72654"
                           yFract="0.63839318"
                           z3="8.34387"
                           zFract="0.34771611"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8375"
                           xFract="0.893602"
                           y3="7.9954"
                           yFract="0.89132509"
                           z3="8.49353"
                           zFract="0.34718499"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.15828"
                           xFract="0.27950668"
                           y3="0.46437"
                           yFract="0.05176785"
                           z3="9.86037"
                           zFract="0.4550236"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.51826"
                           xFract="0.8135013"
                           y3="7.14141"
                           yFract="0.79612251"
                           z3="10.67359"
                           zFract="0.45520687"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.63983"
                           xFract="0.5606293"
                           y3="4.94382"
                           yFract="0.55113576"
                           z3="10.41066"
                           zFract="0.4576713"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98516"
                           xFract="0.2147295"
                           y3="6.5517"
                           yFract="0.7303818"
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                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <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="1.03158"
                           xFract="0.0666251"
                           y3="0.59592"
                           yFract="0.06643301"
                           z3="5.37986"
                           zFract="0.24968631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34599"
                           xFract="0.06874192"
                           y3="2.84583"
                           yFract="0.31725238"
                           z3="5.53358"
                           zFract="0.2493838"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.61925"
                           xFract="0.31616905"
                           y3="0.60658"
                           yFract="0.06762138"
                           z3="5.51651"
                           zFract="0.24864474"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9179"
                           xFract="0.3185783"
                           y3="2.82379"
                           yFract="0.31479537"
                           z3="5.66676"
                           zFract="0.24827871"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.14497"
                           xFract="0.13508655"
                           y3="1.30118"
                           yFract="0.1450552"
                           z3="7.55508"
                           zFract="0.34785648"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47464"
                           xFract="0.14083308"
                           y3="3.51229"
                           yFract="0.39154917"
                           z3="7.7280"
                           zFract="0.34848001"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.78852"
                           xFract="0.39283699"
                           y3="1.26133"
                           yFract="0.14061274"
                           z3="7.73127"
                           zFract="0.34860232"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03745"
                           xFract="0.38976427"
                           y3="3.49071"
                           yFract="0.38914343"
                           z3="7.87106"
                           zFract="0.34786625"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62466"
                           xFract="0.06713073"
                           y3="5.10066"
                           yFract="0.56862024"
                           z3="5.6972"
                           zFract="0.24964298"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89407"
                           xFract="0.06734602"
                           y3="7.30648"
                           yFract="0.81452447"
                           z3="5.84426"
                           zFract="0.24922994"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2241"
                           xFract="0.31908797"
                           y3="5.08835"
                           yFract="0.56724792"
                           z3="5.82855"
                           zFract="0.24835592"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51761"
                           xFract="0.31972371"
                           y3="7.32855"
                           yFract="0.81698483"
                           z3="5.9967"
                           zFract="0.24881031"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.76719"
                           xFract="0.14292311"
                           y3="5.72463"
                           yFract="0.63818025"
                           z3="7.98022"
                           zFract="0.35294756"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06271"
                           xFract="0.14138197"
                           y3="8.00753"
                           yFract="0.89267734"
                           z3="8.01596"
                           zFract="0.34708175"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35378"
                           xFract="0.3909866"
                           y3="5.76007"
                           yFract="0.64213109"
                           z3="8.10091"
                           zFract="0.35111522"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6627"
                           xFract="0.39218069"
                           y3="8.01704"
                           yFract="0.89373751"
                           z3="8.19451"
                           zFract="0.34798212"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.2110"
                           xFract="0.56721079"
                           y3="0.59737"
                           yFract="0.06659465"
                           z3="5.71823"
                           zFract="0.25069261"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49146"
                           xFract="0.56511737"
                           y3="2.8640"
                           yFract="0.31927797"
                           z3="5.86247"
                           zFract="0.25001317"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80213"
                           xFract="0.81840584"
                           y3="0.58432"
                           yFract="0.06513984"
                           z3="5.80977"
                           zFract="0.24755375"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08096"
                           xFract="0.81567118"
                           y3="2.85966"
                           yFract="0.31879415"
                           z3="5.97719"
                           zFract="0.24795738"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35931"
                           xFract="0.64087807"
                           y3="1.26967"
                           yFract="0.14154248"
                           z3="7.87517"
                           zFract="0.34795517"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64007"
                           xFract="0.64224714"
                           y3="3.47447"
                           yFract="0.387333"
                           z3="8.12008"
                           zFract="0.35212467"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95213"
                           xFract="0.89190385"
                           y3="1.26261"
                           yFract="0.14075543"
                           z3="8.02342"
                           zFract="0.34747528"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25849"
                           xFract="0.89283381"
                           y3="3.51988"
                           yFract="0.3923953"
                           z3="8.12594"
                           zFract="0.34476965"/>
                     <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="8.77666"
                           xFract="0.56699781"
                           y3="5.06732"
                           yFract="0.5649035"
                           z3="6.04079"
                           zFract="0.25103263"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07335"
                           xFract="0.56704467"
                           y3="7.32366"
                           yFract="0.81643969"
                           z3="6.19177"
                           zFract="0.25064133"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37098"
                           xFract="0.81581074"
                           y3="5.10272"
                           yFract="0.56884989"
                           z3="6.15586"
                           zFract="0.24891307"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66605"
                           xFract="0.81727142"
                           y3="7.33078"
                           yFract="0.81723343"
                           z3="6.31195"
                           zFract="0.24881461"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94953"
                           xFract="0.64262491"
                           y3="5.74708"
                           yFract="0.64068297"
                           z3="8.19978"
                           zFract="0.34830852"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.24817"
                           xFract="0.64328231"
                           y3="7.99582"
                           yFract="0.89137191"
                           z3="8.37007"
                           zFract="0.34883474"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52513"
                           xFract="0.89232265"
                           y3="5.73396"
                           yFract="0.63922036"
                           z3="8.35157"
                           zFract="0.34805535"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84422"
                           xFract="0.89412387"
                           y3="7.9977"
                           yFract="0.8915815"
                           z3="8.48434"
                           zFract="0.34672845"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.2093"
                           xFract="0.28348114"
                           y3="0.48161"
                           yFract="0.05368976"
                           z3="9.86351"
                           zFract="0.45499564"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.52603"
                           xFract="0.81289076"
                           y3="7.16593"
                           yFract="0.79885599"
                           z3="10.67005"
                           zFract="0.45497658"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.65203"
                           xFract="0.56115778"
                           y3="4.95554"
                           yFract="0.5524423"
                           z3="10.41034"
                           zFract="0.45760143"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98885"
                           xFract="0.21507175"
                           y3="6.55196"
                           yFract="0.73041078"
                           z3="8.89573"
                           zFract="0.39120663"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.6030"
                           xFract="0.7261786"
                           y3="1.89851"
                           yFract="0.2116454"
                           z3="8.88805"
                           zFract="0.39107314"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.69214"
                           xFract="0.22335762"
                           y3="4.14553"
                           yFract="0.4621426"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.60341"
                           yFract="0.06726799"
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                           yFract="0.31471287"
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                           zFract="0.2483497"/>
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                           z3="7.86978"
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                           yFract="0.91843362"
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                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <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="1.03458"
                           xFract="0.06668963"
                           y3="0.59998"
                           yFract="0.06688561"
                           z3="5.38247"
                           zFract="0.24979393"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34787"
                           xFract="0.06899528"
                           y3="2.84454"
                           yFract="0.31710857"
                           z3="5.53431"
                           zFract="0.24941495"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6184"
                           xFract="0.31640563"
                           y3="0.60084"
                           yFract="0.06698149"
                           z3="5.51906"
                           zFract="0.24877701"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91172"
                           xFract="0.31805477"
                           y3="2.82246"
                           yFract="0.3146471"
                           z3="5.66905"
                           zFract="0.24840674"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15112"
                           xFract="0.13596758"
                           y3="1.29602"
                           yFract="0.14447997"
                           z3="7.55915"
                           zFract="0.34803925"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4771"
                           xFract="0.14098868"
                           y3="3.51377"
                           yFract="0.39171416"
                           z3="7.73262"
                           zFract="0.34868827"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79284"
                           xFract="0.39315962"
                           y3="1.26304"
                           yFract="0.14080337"
                           z3="7.73152"
                           zFract="0.34859879"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.03743"
                           xFract="0.38965238"
                           y3="3.49269"
                           yFract="0.38936416"
                           z3="7.86874"
                           zFract="0.34775361"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62373"
                           xFract="0.06691312"
                           y3="5.10296"
                           yFract="0.56887664"
                           z3="5.6985"
                           zFract="0.24970312"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89951"
                           xFract="0.06772416"
                           y3="7.30914"
                           yFract="0.81482101"
                           z3="5.84295"
                           zFract="0.24914803"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21928"
                           xFract="0.31827831"
                           y3="5.09454"
                           yFract="0.56793798"
                           z3="5.83034"
                           zFract="0.24844389"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51955"
                           xFract="0.32007173"
                           y3="7.32566"
                           yFract="0.81666265"
                           z3="5.99535"
                           zFract="0.24874589"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77308"
                           xFract="0.14327034"
                           y3="5.72863"
                           yFract="0.63862617"
                           z3="7.98669"
                           zFract="0.35322894"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05598"
                           xFract="0.14093688"
                           y3="8.00383"
                           yFract="0.89226487"
                           z3="8.01437"
                           zFract="0.34703238"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35083"
                           xFract="0.39064036"
                           y3="5.76117"
                           yFract="0.64225372"
                           z3="8.09842"
                           zFract="0.35100449"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6598"
                           xFract="0.39238459"
                           y3="8.00832"
                           yFract="0.89276541"
                           z3="8.19338"
                           zFract="0.34795178"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21398"
                           xFract="0.56757604"
                           y3="0.59598"
                           yFract="0.06643969"
                           z3="5.71759"
                           zFract="0.25065616"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49454"
                           xFract="0.56546507"
                           y3="2.8631"
                           yFract="0.31917764"
                           z3="5.85165"
                           zFract="0.24949562"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79911"
                           xFract="0.81789401"
                           y3="0.58828"
                           yFract="0.0655813"
                           z3="5.81465"
                           zFract="0.24778594"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08293"
                           xFract="0.81595823"
                           y3="2.85792"
                           yFract="0.31860017"
                           z3="5.97477"
                           zFract="0.2478405"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36651"
                           xFract="0.64146188"
                           y3="1.27169"
                           yFract="0.14176767"
                           z3="7.87484"
                           zFract="0.34791547"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64281"
                           xFract="0.64214327"
                           y3="3.48111"
                           yFract="0.38807323"
                           z3="8.12281"
                           zFract="0.3522344"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9553"
                           xFract="0.89195262"
                           y3="1.26725"
                           yFract="0.1412727"
                           z3="8.0231"
                           zFract="0.34744329"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25902"
                           xFract="0.8928173"
                           y3="3.5211"
                           yFract="0.3925313"
                           z3="8.12743"
                           zFract="0.34483633"/>
                     <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="8.77866"
                           xFract="0.5669929"
                           y3="5.07089"
                           yFract="0.56530149"
                           z3="6.04271"
                           zFract="0.25111143"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08055"
                           xFract="0.56741802"
                           y3="7.32947"
                           yFract="0.81708739"
                           z3="6.19363"
                           zFract="0.25069855"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37607"
                           xFract="0.81611507"
                           y3="5.1061"
                           yFract="0.56922669"
                           z3="6.16472"
                           zFract="0.24931049"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66457"
                           xFract="0.81712892"
                           y3="7.33077"
                           yFract="0.81723231"
                           z3="6.30867"
                           zFract="0.24866424"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94924"
                           xFract="0.64276847"
                           y3="5.74399"
                           yFract="0.6403385"
                           z3="8.20405"
                           zFract="0.34851585"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25282"
                           xFract="0.64353355"
                           y3="7.99939"
                           yFract="0.8917699"
                           z3="8.37202"
                           zFract="0.3489073"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.52848"
                           xFract="0.89223333"
                           y3="5.7414"
                           yFract="0.64004976"
                           z3="8.35273"
                           zFract="0.34808795"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84871"
                           xFract="0.89440462"
                           y3="8.00046"
                           yFract="0.89188918"
                           z3="8.48547"
                           zFract="0.34676417"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.24911"
                           xFract="0.28631147"
                           y3="0.49994"
                           yFract="0.05573318"
                           z3="9.86146"
                           zFract="0.4547535"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.52932"
                           xFract="0.81253242"
                           y3="7.17811"
                           yFract="0.80021382"
                           z3="10.66326"
                           zFract="0.4546266"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.66189"
                           xFract="0.56152948"
                           y3="4.96601"
                           yFract="0.55360949"
                           z3="10.41143"
                           zFract="0.45760689"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98857"
                           xFract="0.21509522"
                           y3="6.55105"
                           yFract="0.73030933"
                           z3="8.89381"
                           zFract="0.39111843"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.60477"
                           xFract="0.72636691"
                           y3="1.8982"
                           yFract="0.21161084"
                           z3="8.88503"
                           zFract="0.39092615"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.69183"
                           xFract="0.22321882"
                           y3="4.14749"
                           yFract="0.4623611"
                           z3="8.77642"
                           zFract="0.39333951"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.24948715"/>
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                           y3="0.59988"
                           yFract="0.06687446"
                           z3="5.52106"
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                           yFract="0.39205417"
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                           yFract="0.14083012"
                           z3="7.72895"
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                           yFract="0.38955814"
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                           z3="1.74864"
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <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="1.0386"
                           xFract="0.06705601"
                           y3="0.60038"
                           yFract="0.0669302"
                           z3="5.38471"
                           zFract="0.24988728"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3508"
                           xFract="0.06930739"
                           y3="2.84402"
                           yFract="0.3170506"
                           z3="5.53727"
                           zFract="0.24954692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62419"
                           xFract="0.3170625"
                           y3="0.59909"
                           yFract="0.0667864"
                           z3="5.5227"
                           zFract="0.24893485"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91136"
                           xFract="0.31801164"
                           y3="2.82261"
                           yFract="0.31466382"
                           z3="5.66683"
                           zFract="0.24830286"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.15535"
                           xFract="0.13648364"
                           y3="1.29409"
                           yFract="0.14426481"
                           z3="7.56212"
                           zFract="0.3481703"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.47922"
                           xFract="0.14088542"
                           y3="3.51932"
                           yFract="0.39233287"
                           z3="7.72829"
                           zFract="0.34846872"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80226"
                           xFract="0.39404577"
                           y3="1.26348"
                           yFract="0.14085242"
                           z3="7.72683"
                           zFract="0.34834974"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04689"
                           xFract="0.39038969"
                           y3="3.49588"
                           yFract="0.38971978"
                           z3="7.85893"
                           zFract="0.34725845"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62483"
                           xFract="0.06681287"
                           y3="5.10668"
                           yFract="0.56929135"
                           z3="5.69687"
                           zFract="0.24961688"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.8996"
                           xFract="0.06728972"
                           y3="7.31712"
                           yFract="0.81571062"
                           z3="5.83896"
                           zFract="0.24894632"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21693"
                           xFract="0.31794065"
                           y3="5.09653"
                           yFract="0.56815983"
                           z3="5.8277"
                           zFract="0.24832288"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52248"
                           xFract="0.3203233"
                           y3="7.32623"
                           yFract="0.8167262"
                           z3="5.99594"
                           zFract="0.2487643"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77471"
                           xFract="0.14336071"
                           y3="5.72984"
                           yFract="0.63876106"
                           z3="7.98545"
                           zFract="0.35316375"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05298"
                           xFract="0.14037368"
                           y3="8.00875"
                           yFract="0.89281335"
                           z3="8.00891"
                           zFract="0.34677538"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35172"
                           xFract="0.39078525"
                           y3="5.76011"
                           yFract="0.64213555"
                           z3="8.1023"
                           zFract="0.35118663"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65628"
                           xFract="0.39247636"
                           y3="8.00054"
                           yFract="0.8918981"
                           z3="8.19547"
                           zFract="0.34807347"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.21719"
                           xFract="0.56760479"
                           y3="0.60105"
                           yFract="0.0670049"
                           z3="5.71822"
                           zFract="0.25066813"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49353"
                           xFract="0.56513421"
                           y3="2.8673"
                           yFract="0.31964585"
                           z3="5.84907"
                           zFract="0.24936988"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80198"
                           xFract="0.81828472"
                           y3="0.58624"
                           yFract="0.06535388"
                           z3="5.81397"
                           zFract="0.247749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08474"
                           xFract="0.81592995"
                           y3="2.86158"
                           yFract="0.31900819"
                           z3="5.97353"
                           zFract="0.2477707"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37227"
                           xFract="0.64151667"
                           y3="1.28073"
                           yFract="0.14277544"
                           z3="7.87106"
                           zFract="0.34770552"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64244"
                           xFract="0.6420703"
                           y3="3.48178"
                           yFract="0.38814792"
                           z3="8.1192"
                           zFract="0.35206413"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96257"
                           xFract="0.89221112"
                           y3="1.27525"
                           yFract="0.14216454"
                           z3="8.02037"
                           zFract="0.34728024"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26312"
                           xFract="0.89329692"
                           y3="3.5196"
                           yFract="0.39236408"
                           z3="8.1305"
                           zFract="0.34497176"/>
                     <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="8.77963"
                           xFract="0.56694006"
                           y3="5.07353"
                           yFract="0.56559579"
                           z3="6.04335"
                           zFract="0.2511344"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08662"
                           xFract="0.56801533"
                           y3="7.32928"
                           yFract="0.81706621"
                           z3="6.19728"
                           zFract="0.25085345"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37505"
                           xFract="0.81593873"
                           y3="5.1075"
                           yFract="0.56938276"
                           z3="6.16945"
                           zFract="0.24953411"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66856"
                           xFract="0.8172947"
                           y3="7.33473"
                           yFract="0.81767377"
                           z3="6.31146"
                           zFract="0.24877766"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95508"
                           xFract="0.6432708"
                           y3="5.74511"
                           yFract="0.64046335"
                           z3="8.20589"
                           zFract="0.34858388"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25315"
                           xFract="0.64324226"
                           y3="8.00521"
                           yFract="0.89241871"
                           z3="8.36868"
                           zFract="0.34873915"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53254"
                           xFract="0.89254082"
                           y3="5.74293"
                           yFract="0.64022033"
                           z3="8.35161"
                           zFract="0.34802087"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8525"
                           xFract="0.89451276"
                           y3="8.00511"
                           yFract="0.89240756"
                           z3="8.48428"
                           zFract="0.34668936"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.29551"
                           xFract="0.2895567"
                           y3="0.52227"
                           yFract="0.05822252"
                           z3="9.86107"
                           zFract="0.45456393"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53044"
                           xFract="0.81215423"
                           y3="7.18687"
                           yFract="0.80119038"
                           z3="10.66523"
                           zFract="0.45470163"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67103"
                           xFract="0.56175162"
                           y3="4.97792"
                           yFract="0.55493721"
                           z3="10.41792"
                           zFract="0.45786662"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99049"
                           xFract="0.21524861"
                           y3="6.55163"
                           yFract="0.73037399"
                           z3="8.89856"
                           zFract="0.39133588"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.60926"
                           xFract="0.72698696"
                           y3="1.89485"
                           yFract="0.21123738"
                           z3="8.8869"
                           zFract="0.39100696"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.69532"
                           xFract="0.22302419"
                           y3="4.15707"
                           yFract="0.46342907"
                           z3="8.7737"
                           zFract="0.39318519"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a33" order="S"/>
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                     <scalar units="unit:dalton">4447.657409999996</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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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           xFract="0.49343352"
                           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="0.60117"
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                           z3="5.38206"
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                           y3="2.84481"
                           yFract="0.31713867"
                           z3="5.53698"
                           zFract="0.24953052"/>
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                           y3="0.6001"
                           yFract="0.06689899"
                           z3="5.52288"
                           zFract="0.24893352"/>
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                           y3="2.82498"
                           yFract="0.31492803"
                           z3="5.66293"
                           zFract="0.24810575"/>
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                           y3="1.29493"
                           yFract="0.14435846"
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                           yFract="0.39257812"
                           z3="7.72445"
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                           y3="1.26636"
                           yFract="0.14117348"
                           z3="7.72287"
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                           y3="3.50108"
                           yFract="0.39029948"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           z3="5.82467"
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                           y3="7.32794"
                           yFract="0.81691683"
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                           yFract="0.63910665"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <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="1.04185"
                           xFract="0.06731242"
                           y3="0.60142"
                           yFract="0.06704614"
                           z3="5.3812"
                           zFract="0.24971067"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35145"
                           xFract="0.06931247"
                           y3="2.84506"
                           yFract="0.31716654"
                           z3="5.53688"
                           zFract="0.24952492"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62792"
                           xFract="0.3173492"
                           y3="0.60042"
                           yFract="0.06693466"
                           z3="5.52293"
                           zFract="0.24893271"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91561"
                           xFract="0.3182481"
                           y3="2.82575"
                           yFract="0.31501387"
                           z3="5.66167"
                           zFract="0.24804206"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.16132"
                           xFract="0.13699909"
                           y3="1.2952"
                           yFract="0.14438856"
                           z3="7.56521"
                           zFract="0.34829691"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.4864"
                           xFract="0.14141787"
                           y3="3.52223"
                           yFract="0.39265728"
                           z3="7.72321"
                           zFract="0.34820363"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80673"
                           xFract="0.39426628"
                           y3="1.26729"
                           yFract="0.14127716"
                           z3="7.7216"
                           zFract="0.34808389"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04731"
                           xFract="0.39004823"
                           y3="3.50276"
                           yFract="0.39048677"
                           z3="7.85557"
                           zFract="0.34708733"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.62667"
                           xFract="0.06684913"
                           y3="5.10923"
                           yFract="0.56957562"
                           z3="5.69275"
                           zFract="0.24941305"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89793"
                           xFract="0.06713107"
                           y3="7.31707"
                           yFract="0.81570504"
                           z3="5.83699"
                           zFract="0.24885834"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2204"
                           xFract="0.31814613"
                           y3="5.09887"
                           yFract="0.56842069"
                           z3="5.82369"
                           zFract="0.24811988"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52424"
                           xFract="0.32036793"
                           y3="7.32849"
                           yFract="0.81697814"
                           z3="5.99739"
                           zFract="0.24882381"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77687"
                           xFract="0.14334128"
                           y3="5.73395"
                           yFract="0.63921924"
                           z3="7.97988"
                           zFract="0.35288803"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0593"
                           xFract="0.14112342"
                           y3="8.00625"
                           yFract="0.89253465"
                           z3="8.01087"
                           zFract="0.34685374"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35392"
                           xFract="0.39097348"
                           y3="5.76055"
                           yFract="0.6421846"
                           z3="8.1098"
                           zFract="0.35153317"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65726"
                           xFract="0.39226234"
                           y3="8.0061"
                           yFract="0.89251793"
                           z3="8.20107"
                           zFract="0.34832539"/>
                     <atom elementType="Cu"
                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.22103"
                           xFract="0.56774497"
                           y3="0.60521"
                           yFract="0.06746865"
                           z3="5.71453"
                           zFract="0.25047612"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.49527"
                           xFract="0.56506362"
                           y3="2.8716"
                           yFract="0.32012521"
                           z3="5.85092"
                           zFract="0.2494449"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8080"
                           xFract="0.81867506"
                           y3="0.58969"
                           yFract="0.06573849"
                           z3="5.80862"
                           zFract="0.24747362"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08537"
                           xFract="0.81575318"
                           y3="2.86586"
                           yFract="0.31948532"
                           z3="5.97391"
                           zFract="0.24777965"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37589"
                           xFract="0.64175997"
                           y3="1.28265"
                           yFract="0.14298949"
                           z3="7.86824"
                           zFract="0.34755891"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.64655"
                           xFract="0.64241817"
                           y3="3.48267"
                           yFract="0.38824714"
                           z3="8.11897"
                           zFract="0.35203994"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96571"
                           xFract="0.89235805"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="8.01941"
                           zFract="0.3472212"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26669"
                           xFract="0.89363868"
                           y3="3.51966"
                           yFract="0.39237077"
                           z3="8.13279"
                           zFract="0.34506933"/>
                     <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="8.77796"
                           xFract="0.56671477"
                           y3="5.07468"
                           yFract="0.56572399"
                           z3="6.04361"
                           zFract="0.25114955"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08525"
                           xFract="0.56798507"
                           y3="7.32744"
                           yFract="0.81686109"
                           z3="6.19538"
                           zFract="0.25077089"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37488"
                           xFract="0.81602169"
                           y3="5.10571"
                           yFract="0.56918321"
                           z3="6.16393"
                           zFract="0.24927732"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67116"
                           xFract="0.8174122"
                           y3="7.33714"
                           yFract="0.81794244"
                           z3="6.3140"
                           zFract="0.2488859"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95866"
                           xFract="0.643553"
                           y3="5.74626"
                           yFract="0.64059156"
                           z3="8.20737"
                           zFract="0.34864141"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25565"
                           xFract="0.64344671"
                           y3="8.00588"
                           yFract="0.8924934"
                           z3="8.36889"
                           zFract="0.34874072"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.53452"
                           xFract="0.8926467"
                           y3="5.74447"
                           yFract="0.64039201"
                           z3="8.35337"
                           zFract="0.34809557"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85018"
                           xFract="0.89407193"
                           y3="8.00901"
                           yFract="0.89284233"
                           z3="8.4865"
                           zFract="0.34679421"/>
                     <atom elementType="I"
                           id="a65"
                           x3="3.32732"
                           xFract="0.2917331"
                           y3="0.53845"
                           yFract="0.06002626"
                           z3="9.86183"
                           zFract="0.45448095"/>
                     <atom elementType="I"
                           id="a66"
                           x3="12.53099"
                           xFract="0.81205635"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.66695"
                           zFract="0.45477659"/>
                     <atom elementType="I"
                           id="a67"
                           x3="8.67512"
                           xFract="0.56187265"
                           y3="4.98286"
                           yFract="0.55548792"
                           z3="10.41988"
                           zFract="0.45793899"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99302"
                           xFract="0.21512444"
                           y3="6.55827"
                           yFract="0.73111422"
                           z3="8.89934"
                           zFract="0.39135427"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.61557"
                           xFract="0.72757914"
                           y3="1.89517"
                           yFract="0.21127305"
                           z3="8.89061"
                           zFract="0.39116315"/>
                     <atom elementType="H"
                           id="a70"
                           x3="4.70216"
                           xFract="0.22330276"
                           y3="4.16396"
                           yFract="0.46419717"
                           z3="8.76729"
                           zFract="0.39285172"/>
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                  <bondArray>
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                  <formula concise="H3Cu64I3">
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                     <scalar units="unit:dalton">4447.657409999996</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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                           y3="1.51089"
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                           z3="1.27381"
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
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                           xFract="0.4184343"
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                           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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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.0673771"
                           y3="0.60217"
                           yFract="0.06712975"
                           z3="5.38294"
                           zFract="0.24978828"/>
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                           xFract="0.0693318"
                           y3="2.8460"
                           yFract="0.31727133"
                           z3="5.53585"
                           zFract="0.24947265"/>
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                           x3="3.62765"
                           xFract="0.31722148"
                           y3="0.60225"
                           yFract="0.06713867"
                           z3="5.52101"
                           zFract="0.24883991"/>
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                           xFract="0.31829102"
                           y3="2.82818"
                           yFract="0.31528476"
                           z3="5.6602"
                           zFract="0.24796338"/>
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                           y3="1.29741"
                           yFract="0.14463493"
                           z3="7.56442"
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                           xFract="0.14159888"
                           y3="3.5228"
                           yFract="0.39272082"
                           z3="7.71921"
                           zFract="0.34800773"/>
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                           y3="1.2722"
                           yFract="0.14182452"
                           z3="7.71705"
                           zFract="0.34784987"/>
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                           y3="3.50441"
                           yFract="0.39067071"
                           z3="7.8563"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           yFract="0.81563147"
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                           y3="5.10234"
                           yFract="0.56880752"
                           z3="5.82379"
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                           y3="7.33009"
                           yFract="0.81715651"
                           z3="5.99984"
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                           y3="8.01047"
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                           z3="8.00981"
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                           y3="5.76278"
                           yFract="0.6424332"
                           z3="8.1137"
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                           yFract="0.89321022"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a66" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a66" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a66" order="S"/>
                  </bondArray>
                  <formula concise="H3Cu64I3">
                     <atomArray count="3 64 3" elementType="H Cu I"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4447.657409999996</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="70">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</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="70">-0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="70">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="70">0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="70">-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000 0.000</array>
                     <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">-99.79793915</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-99.79295865</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-99.79627898</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.1077</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1112105E-02</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="1.04295"
                        xFract="0.0673771"
                        y3="0.60217"
                        yFract="0.06712975"
                        z3="5.38294"
                        zFract="0.24978828"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35219"
                        xFract="0.0693318"
                        y3="2.8460"
                        yFract="0.31727133"
                        z3="5.53585"
                        zFract="0.24947265"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.62765"
                        xFract="0.31722148"
                        y3="0.60225"
                        yFract="0.06713867"
                        z3="5.52101"
                        zFract="0.24883991"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91745"
                        xFract="0.31829102"
                        y3="2.82818"
                        yFract="0.31528476"
                        z3="5.6602"
                        zFract="0.24796338"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.16365"
                        xFract="0.13710159"
                        y3="1.29741"
                        yFract="0.14463493"
                        z3="7.56442"
                        zFract="0.34824925"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.4886"
                        xFract="0.14159888"
                        y3="3.5228"
                        yFract="0.39272082"
                        z3="7.71921"
                        zFract="0.34800773"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81064"
                        xFract="0.39437158"
                        y3="1.2722"
                        yFract="0.14182452"
                        z3="7.71705"
                        zFract="0.34784987"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.04992"
                        xFract="0.3902089"
                        y3="3.50441"
                        yFract="0.39067071"
                        z3="7.8563"
                        zFract="0.34711146"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="5.1870"
                        xFract="0.16843382"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="6.47529"
                        xFract="0.16843391"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="7.77327"
                        xFract="0.4184344"
                        y3="5.99601"
                        yFract="0.66843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="9.06156"
                        xFract="0.41843449"
                        y3="8.23857"
                        yFract="0.91843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="6.34936"
                        xFract="0.24343314"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="7.63765"
                        xFract="0.24343323"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="8.93563"
                        xFract="0.49343372"
                        y3="6.66878"
                        yFract="0.74343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="10.22391"
                        xFract="0.49343285"
                        y3="8.91134"
                        yFract="0.99343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="3.62628"
                        xFract="0.06684475"
                        y3="5.10863"
                        yFract="0.56950873"
                        z3="5.69156"
                        zFract="0.24935907"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.89953"
                        xFract="0.06732238"
                        y3="7.31641"
                        yFract="0.81563147"
                        z3="5.84051"
                        zFract="0.24902079"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22341"
                        xFract="0.3182444"
                        y3="5.10234"
                        yFract="0.56880752"
                        z3="5.82379"
                        zFract="0.24811012"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.52459"
                        xFract="0.32031291"
                        y3="7.33009"
                        yFract="0.81715651"
                        z3="5.99984"
                        zFract="0.24893565"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.77877"
                        xFract="0.14311623"
                        y3="5.74131"
                        yFract="0.64003973"
                        z3="7.97459"
                        zFract="0.35262083"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.06246"
                        xFract="0.14119454"
                        y3="8.01047"
                        yFract="0.89300509"
                        z3="8.00981"
                        zFract="0.34678759"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.35764"
                        xFract="0.39120924"
                        y3="5.76278"
                        yFract="0.6424332"
                        z3="8.1137"
                        zFract="0.3517026"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.66227"
                        xFract="0.39240178"
                        y3="8.01231"
                        yFract="0.89321022"
                        z3="8.20279"
                        zFract="0.34838166"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="7.78295"
                        xFract="0.66843382"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.59037"
                        zFract="0.05000415"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="9.07124"
                        xFract="0.66843391"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.74864"
                        zFract="0.05000381"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="10.36922"
                        xFract="0.9184344"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.74864"
                        zFract="0.0500038"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="11.65751"
                        xFract="0.91843449"
                        y3="3.75345"
                        yFract="0.41843362"
                        z3="1.90692"
                        zFract="0.05000394"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="8.94531"
                        xFract="0.74343314"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.80624"
                        zFract="0.1500039"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="10.2336"
                        xFract="0.74343323"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="3.96452"
                        zFract="0.15000404"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="11.53158"
                        xFract="0.99343372"
                        y3="2.18366"
                        yFract="0.24343384"
                        z3="3.96452"
                        zFract="0.15000403"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="12.81986"
                        xFract="0.99343285"
                        y3="4.42622"
                        yFract="0.49343384"
                        z3="4.1228"
                        zFract="0.1500042"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="6.22388"
                        xFract="0.56811376"
                        y3="0.60353"
                        yFract="0.06728137"
                        z3="5.71257"
                        zFract="0.25037829"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.49884"
                        xFract="0.56541316"
                        y3="2.87152"
                        yFract="0.3201163"
                        z3="5.85235"
                        zFract="0.24950216"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.8098"
                        xFract="0.81863804"
                        y3="0.59349"
                        yFract="0.06616211"
                        z3="5.80874"
                        zFract="0.24746773"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08616"
                        xFract="0.81579456"
                        y3="2.86649"
                        yFract="0.31955555"
                        z3="5.97473"
                        zFract="0.24781498"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.37935"
                        xFract="0.64209943"
                        y3="1.28256"
                        yFract="0.14297945"
                        z3="7.86869"
                        zFract="0.34757029"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.64992"
                        xFract="0.64268895"
                        y3="3.48366"
                        yFract="0.3883575"
                        z3="8.12283"
                        zFract="0.35221056"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.96817"
                        xFract="0.89282407"
                        y3="1.27396"
                        yFract="0.14202073"
                        z3="8.01905"
                        zFract="0.347204"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26996"
                        xFract="0.89383483"
                        y3="3.52182"
                        yFract="0.39261157"
                        z3="8.13201"
                        zFract="0.34501951"/>
                  <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="8.77844"
                        xFract="0.56667676"
                        y3="5.0762"
                        yFract="0.56589344"
                        z3="6.04536"
                        zFract="0.25122814"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.08413"
                        xFract="0.56780462"
                        y3="7.32874"
                        yFract="0.81700601"
                        z3="6.19566"
                        zFract="0.25078515"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.37678"
                        xFract="0.8161787"
                        y3="5.10619"
                        yFract="0.56923672"
                        z3="6.16296"
                        zFract="0.2492253"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.66854"
                        xFract="0.81717227"
                        y3="7.3369"
                        yFract="0.81791569"
                        z3="6.31294"
                        zFract="0.24884388"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95945"
                        xFract="0.64354717"
                        y3="5.74774"
                        yFract="0.64075655"
                        z3="8.20558"
                        zFract="0.34855226"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25585"
                        xFract="0.64350214"
                        y3="8.00523"
                        yFract="0.89242094"
                        z3="8.36813"
                        zFract="0.3487054"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.53477"
                        xFract="0.89270196"
                        y3="5.74391"
                        yFract="0.64032958"
                        z3="8.35233"
                        zFract="0.34804675"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.85186"
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         </module>
      </module>
   </module>
</module>
