<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-19T14:09:54.000</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="1.03778495"
                        xFract="0.06621627"
                        y3="0.61408325"
                        yFract="0.06845784"
                        z3="5.37917797"
                        zFract="0.24960591"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3350324"
                        xFract="0.0668772"
                        y3="2.8603355"
                        yFract="0.31886945"
                        z3="5.5495184"
                        zFract="0.25014268"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64672522"
                        xFract="0.31862528"
                        y3="0.61017519"
                        yFract="0.06802217"
                        z3="5.53422197"
                        zFract="0.24939457"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.91282652"
                        xFract="0.31564977"
                        y3="2.86769522"
                        yFract="0.31968991"
                        z3="5.68565718"
                        zFract="0.24911102"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23762899"
                        xFract="0.14323286"
                        y3="1.31577588"
                        yFract="0.14668235"
                        z3="7.52087713"
                        zFract="0.34595208"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.52214395"
                        xFract="0.14488819"
                        y3="3.52195725"
                        yFract="0.39262687"
                        z3="7.71989072"
                        zFract="0.34794444"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.79239126"
                        xFract="0.3923624"
                        y3="1.27661513"
                        yFract="0.14231672"
                        z3="7.67185436"
                        zFract="0.3457642"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09432286"
                        xFract="0.3930283"
                        y3="3.53093171"
                        yFract="0.39362734"
                        z3="7.8969574"
                        zFract="0.34885602"/>
                  <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="3.65498465"
                        xFract="0.06956375"
                        y3="5.1096334"
                        yFract="0.56962059"
                        z3="5.68425093"
                        zFract="0.24892995"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.93604507"
                        xFract="0.06886825"
                        y3="7.35213492"
                        yFract="0.81961407"
                        z3="5.85883972"
                        zFract="0.24972"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.2237818"
                        xFract="0.31987313"
                        y3="5.07365709"
                        yFract="0.56560996"
                        z3="5.84279039"
                        zFract="0.24905281"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51083288"
                        xFract="0.31795051"
                        y3="7.3486846"
                        yFract="0.81922943"
                        z3="6.00780323"
                        zFract="0.24931975"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79334323"
                        xFract="0.14210164"
                        y3="5.78494868"
                        yFract="0.64490456"
                        z3="7.85467993"
                        zFract="0.34685219"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.08370128"
                        xFract="0.14198219"
                        y3="8.03326138"
                        yFract="0.89554587"
                        z3="8.06901252"
                        zFract="0.34947961"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.39115099"
                        xFract="0.39448301"
                        y3="5.7621597"
                        yFract="0.64236405"
                        z3="8.01073039"
                        zFract="0.34675196"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.67111424"
                        xFract="0.3925519"
                        y3="8.02500213"
                        yFract="0.89462513"
                        z3="8.21080202"
                        zFract="0.34871271"/>
                  <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="6.23941725"
                        xFract="0.56975935"
                        y3="0.60094239"
                        yFract="0.0669929"
                        z3="5.70386722"
                        zFract="0.24992745"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.50774315"
                        xFract="0.56814937"
                        y3="2.83774448"
                        yFract="0.31635101"
                        z3="5.86599749"
                        zFract="0.25017635"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82003628"
                        xFract="0.81714052"
                        y3="0.63827572"
                        yFract="0.07115481"
                        z3="5.85338979"
                        zFract="0.24946862"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.12705904"
                        xFract="0.81981607"
                        y3="2.865265"
                        yFract="0.31941899"
                        z3="6.01440789"
                        zFract="0.24956981"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.39068559"
                        xFract="0.64366255"
                        y3="1.27414365"
                        yFract="0.1420412"
                        z3="7.93430248"
                        zFract="0.35064524"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.65704037"
                        xFract="0.63950698"
                        y3="3.55335534"
                        yFract="0.39612712"
                        z3="7.98349351"
                        zFract="0.34550396"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98082777"
                        xFract="0.89204307"
                        y3="1.31005798"
                        yFract="0.14604492"
                        z3="8.06448701"
                        zFract="0.34924952"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.24623185"
                        xFract="0.89030846"
                        y3="3.5440183"
                        yFract="0.39508623"
                        z3="8.26904337"
                        zFract="0.35151197"/>
                  <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"
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                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.79588722"
                        xFract="0.56680669"
                        y3="5.10423107"
                        yFract="0.56901834"
                        z3="6.00310404"
                        zFract="0.24913863"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10396127"
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                        y3="7.36270832"
                        yFract="0.82079279"
                        z3="6.17461983"
                        zFract="0.24967916"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.38218512"
                        xFract="0.81731183"
                        y3="5.09519356"
                        yFract="0.56801084"
                        z3="6.16474934"
                        zFract="0.24931244"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67110519"
                        xFract="0.81756231"
                        y3="7.33434146"
                        yFract="0.81763046"
                        z3="6.32312968"
                        zFract="0.24932119"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96259758"
                        xFract="0.64279864"
                        y3="5.76669864"
                        yFract="0.64287005"
                        z3="8.14958335"
                        zFract="0.3458713"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.25643185"
                        xFract="0.64389738"
                        y3="7.99912541"
                        yFract="0.8917404"
                        z3="8.42601912"
                        zFract="0.35144336"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.57189682"
                        xFract="0.89330034"
                        y3="5.79776213"
                        yFract="0.646333"
                        z3="8.30957973"
                        zFract="0.34583402"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.88877495"
                        xFract="0.89796315"
                        y3="8.00612049"
                        yFract="0.89252021"
                        z3="8.45236824"
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                        y3="4.41665769"
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
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                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000</array>
                  <array dictRef="cc:atomType" size="2">Cu Cl</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">63.546 35.453</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">64 7</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                     <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"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</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>
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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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <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 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a45 a46" order="S"/>
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                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
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                           xFract="0.8173125"
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
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                           xFract="0.6427988"
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
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                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a39 a44" 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 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
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                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.50695"
                           xFract="0.76384261"
                           y3="2.79379"
                           yFract="0.31145098"
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                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a67" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" 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 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76079869"
                           y3="2.81379"
                           yFract="0.31368057"
                           z3="9.96128"
                           zFract="0.43759622"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.14274862"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.40279"
                           zFract="0.43839678"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
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                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.98128"
                           zFract="0.43857262"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.14274862"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.40279"
                           zFract="0.43839678"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.43655221"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.16949"
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                  <formula concise="Cl7Cu64">
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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>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.24343384"
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                           y3="0.61018"
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                           y3="8.23857"
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                           yFract="0.66843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.96128"
                           zFract="0.43762963"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.61409"
                           xFract="0.14468191"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.40279"
                           zFract="0.43833907"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.43655221"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.16949"
                           zFract="0.43561465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61408"
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                           z3="5.54952"
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                           y3="0.61018"
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                           zFract="0.24939446"/>
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                           z3="7.52088"
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                           yFract="0.39362715"
                           z3="7.89696"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.96128"
                           zFract="0.43762963"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.141638"
                           y3="0.22427"
                           yFract="0.02500156"
                           z3="9.40279"
                           zFract="0.43836338"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.43655221"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.16949"
                           zFract="0.43561465"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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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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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
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                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
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                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
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                           z3="5.68566"
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                           z3="7.52088"
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                           y3="3.52196"
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                           z3="7.71989"
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                           yFract="0.14231726"
                           z3="7.67185"
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                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
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                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
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                           z3="1.74864"
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                           y3="5.99601"
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                           z3="1.74864"
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                           y3="7.34868"
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                           yFract="0.64490471"
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                           yFract="0.64236408"
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                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.96128"
                           zFract="0.43762963"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.14274862"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.42279"
                           zFract="0.43933977"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.43655221"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.16949"
                           zFract="0.43561465"/>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a25" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
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                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
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                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
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                           id="a12"
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                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
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                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
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                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
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                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
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                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
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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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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           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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                           yFract="0.74343384"
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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"
                           z3="4.1228"
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                           y3="5.10963"
                           yFract="0.56962021"
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                           yFract="0.81961352"
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                           y3="5.07366"
                           yFract="0.56561028"
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                           y3="7.34868"
                           yFract="0.81922892"
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                           y3="5.78495"
                           yFract="0.64490471"
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                           zFract="0.3468522"/>
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                           yFract="0.89554572"
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                           y3="5.76216"
                           yFract="0.64236408"
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                           y3="8.0250"
                           yFract="0.89462489"
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                           yFract="0.16843362"
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                           yFract="0.41843362"
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                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
                  </bondArray>
                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
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                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.96128"
                           zFract="0.43762963"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.14274862"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.40279"
                           zFract="0.43839678"/>
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                           id="a69"
                           x3="9.70868"
                           xFract="0.55044914"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.4364945"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
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                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.16949"
                           zFract="0.43561465"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
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                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
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                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
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                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
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                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
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                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
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                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
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                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="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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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
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                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
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                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
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                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
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                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
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                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           xFract="0.66843391"
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                           yFract="0.41843362"
                           z3="1.74864"
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                           yFract="0.16843362"
                           z3="1.74864"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.80624"
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                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.79589"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
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                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
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                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
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                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
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                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
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                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
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                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
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                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
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                           xFract="0.38928075"
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                           yFract="0.24711825"
                           z3="9.69257"
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                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
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                           y3="8.59592"
                           yFract="0.9582709"
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                           y3="4.41666"
                           yFract="0.4923681"
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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="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.30">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"
                           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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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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                           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"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
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                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
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                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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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"/>
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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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                           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"/>
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           zFract="0.05000401"/>
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                           z3="1.43209"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
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                           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"/>
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                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
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                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
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                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
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                           xFract="0.31564984"
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                           z3="5.68566"
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                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
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                           xFract="0.14488766"
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                           z3="7.71989"
                           zFract="0.34794441"/>
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                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
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                           yFract="0.39362715"
                           z3="7.89696"
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                           z3="1.59037"
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                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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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                           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"
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                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
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                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           id="a28"
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                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           y3="5.78495"
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                           z3="7.85468"
                           zFract="0.3468522"/>
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                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
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                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           xFract="0.9184344"
                           y3="1.51089"
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                           z3="1.74864"
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                           xFract="0.91843449"
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                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           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"
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           z3="4.1228"
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                           y3="0.60094"
                           yFract="0.06699263"
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                           xFract="0.56814931"
                           y3="2.83774"
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                           z3="5.8660"
                           zFract="0.25017648"/>
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                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
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                           xFract="0.81981589"
                           y3="2.86527"
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                           z3="6.01441"
                           zFract="0.2495699"/>
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                           z3="7.9343"
                           zFract="0.35064512"/>
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                           z3="8.06449"
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.32">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           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"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
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                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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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                           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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
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                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
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                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
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                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           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"
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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.99343372"
                           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"
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                           x3="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
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                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
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                           z3="5.54952"
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.34">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           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"/>
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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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                           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"/>
                     <atom elementType="Cu"
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                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
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                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
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                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
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                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
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                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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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                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
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                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
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                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
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                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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                           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"
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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"
                           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"
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                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
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                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
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                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
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                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
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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="a57 a61" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               <molecule id="calculation.position.36">
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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"/>
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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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
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                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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"/>
                     <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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
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                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
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                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
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                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
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                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
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                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
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                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
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                           x3="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
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                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
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                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
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                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
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                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
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                           x3="8.65704"
                           xFract="0.63950669"
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                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
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                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
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               <molecule id="calculation.position.38">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
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                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
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                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
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                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
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                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
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                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
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                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
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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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                           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"/>
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                           x3="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
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                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
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                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
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                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
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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"/>
                     <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 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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="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="a57 a61" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
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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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"/>
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                     <bond atomRefs2="a43 a47" order="S"/>
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                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a69" order="S"/>
                     <bond atomRefs2="a62 a69" order="S"/>
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                     <bond atomRefs2="a63 a71" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.03778"
                           xFract="0.06621597"
                           y3="0.61408"
                           yFract="0.06845748"
                           z3="5.37918"
                           zFract="0.24960603"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33503"
                           xFract="0.06687672"
                           y3="2.86034"
                           yFract="0.31886995"
                           z3="5.54952"
                           zFract="0.25014275"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64673"
                           xFract="0.31862548"
                           y3="0.61018"
                           yFract="0.06802271"
                           z3="5.53422"
                           zFract="0.24939446"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91283"
                           xFract="0.31564984"
                           y3="2.8677"
                           yFract="0.31969044"
                           z3="5.68566"
                           zFract="0.24911114"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23763"
                           xFract="0.14323273"
                           y3="1.31578"
                           yFract="0.14668281"
                           z3="7.52088"
                           zFract="0.34595221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52214"
                           xFract="0.14488766"
                           y3="3.52196"
                           yFract="0.39262718"
                           z3="7.71989"
                           zFract="0.34794441"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79239"
                           xFract="0.39236201"
                           y3="1.27662"
                           yFract="0.14231726"
                           z3="7.67185"
                           zFract="0.34576399"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09432"
                           xFract="0.39302812"
                           y3="3.53093"
                           yFract="0.39362715"
                           z3="7.89696"
                           zFract="0.34885615"/>
                     <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="3.65498"
                           xFract="0.06956349"
                           y3="5.10963"
                           yFract="0.56962021"
                           z3="5.68425"
                           zFract="0.24892993"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93605"
                           xFract="0.068869"
                           y3="7.35213"
                           yFract="0.81961352"
                           z3="5.85884"
                           zFract="0.24972001"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22378"
                           xFract="0.31987279"
                           y3="5.07366"
                           yFract="0.56561028"
                           z3="5.84279"
                           zFract="0.24905279"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51083"
                           xFract="0.31795049"
                           y3="7.34868"
                           yFract="0.81922892"
                           z3="6.0078"
                           zFract="0.24931961"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79334"
                           xFract="0.14210125"
                           y3="5.78495"
                           yFract="0.64490471"
                           z3="7.85468"
                           zFract="0.3468522"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0837"
                           xFract="0.14198214"
                           y3="8.03326"
                           yFract="0.89554572"
                           z3="8.06901"
                           zFract="0.3494795"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.39115"
                           xFract="0.3944829"
                           y3="5.76216"
                           yFract="0.64236408"
                           z3="8.01073"
                           zFract="0.34675194"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67111"
                           xFract="0.39255161"
                           y3="8.0250"
                           yFract="0.89462489"
                           z3="8.2108"
                           zFract="0.34871263"/>
                     <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="6.23942"
                           xFract="0.56975975"
                           y3="0.60094"
                           yFract="0.06699263"
                           z3="5.70387"
                           zFract="0.24992758"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.50774"
                           xFract="0.56814931"
                           y3="2.83774"
                           yFract="0.31635051"
                           z3="5.8660"
                           zFract="0.25017648"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82004"
                           xFract="0.81714064"
                           y3="0.63828"
                           yFract="0.07115529"
                           z3="5.85339"
                           zFract="0.24946861"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.12706"
                           xFract="0.81981589"
                           y3="2.86527"
                           yFract="0.31941955"
                           z3="6.01441"
                           zFract="0.2495699"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39069"
                           xFract="0.64366318"
                           y3="1.27414"
                           yFract="0.14204079"
                           z3="7.9343"
                           zFract="0.35064512"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.65704"
                           xFract="0.63950669"
                           y3="3.55336"
                           yFract="0.39612764"
                           z3="7.98349"
                           zFract="0.34550379"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98083"
                           xFract="0.89204317"
                           y3="1.31006"
                           yFract="0.14604514"
                           z3="8.06449"
                           zFract="0.34924965"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24623"
                           xFract="0.89030819"
                           y3="3.54402"
                           yFract="0.39508642"
                           z3="8.26904"
                           zFract="0.35151181"/>
                     <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"
                           xFract="0.56680702"
                           y3="5.10423"
                           yFract="0.56901822"
                           z3="6.0031"
                           zFract="0.24913843"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.56783508"
                           y3="7.36271"
                           yFract="0.82079298"
                           z3="6.17462"
                           zFract="0.24967917"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38219"
                           xFract="0.8173125"
                           y3="5.09519"
                           yFract="0.56801044"
                           z3="6.16475"
                           zFract="0.24931246"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67111"
                           xFract="0.81756286"
                           y3="7.33434"
                           yFract="0.8176303"
                           z3="6.32313"
                           zFract="0.24932119"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9626"
                           xFract="0.6427988"
                           y3="5.7667"
                           yFract="0.6428702"
                           z3="8.14958"
                           zFract="0.34587113"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.25643"
                           xFract="0.64389695"
                           y3="7.99913"
                           yFract="0.89174091"
                           z3="8.42602"
                           zFract="0.3514434"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5719"
                           xFract="0.89330077"
                           y3="5.79776"
                           yFract="0.64633276"
                           z3="8.30958"
                           zFract="0.34583403"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88877"
                           xFract="0.8979627"
                           y3="8.00612"
                           yFract="0.89252016"
                           z3="8.45237"
                           zFract="0.34507847"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="5.30057"
                           xFract="0.38928075"
                           y3="2.21671"
                           yFract="0.24711825"
                           z3="9.69257"
                           zFract="0.4380037"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="5.98086"
                           xFract="0.26091277"
                           y3="5.71255"
                           yFract="0.63683357"
                           z3="9.84622"
                           zFract="0.43744681"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="9.48695"
                           xFract="0.76190932"
                           y3="2.79379"
                           yFract="0.31145098"
                           z3="9.96128"
                           zFract="0.43762963"/>
                     <atom elementType="Cl"
                           id="a68"
                           x3="1.59409"
                           xFract="0.14274862"
                           y3="0.20427"
                           yFract="0.02277197"
                           z3="9.40279"
                           zFract="0.43839678"/>
                     <atom elementType="Cl"
                           id="a69"
                           x3="9.68868"
                           xFract="0.54851585"
                           y3="6.98772"
                           yFract="0.77898919"
                           z3="10.09933"
                           zFract="0.43655221"/>
                     <atom elementType="Cl"
                           id="a70"
                           x3="12.84313"
                           xFract="0.76413415"
                           y3="8.59592"
                           yFract="0.9582709"
                           z3="10.37076"
                           zFract="0.43756195"/>
                     <atom elementType="Cl"
                           id="a71"
                           x3="12.64813"
                           xFract="0.97736352"
                           y3="4.41666"
                           yFract="0.4923681"
                           z3="10.14949"
                           zFract="0.43467166"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
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                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
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                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
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                     <bond atomRefs2="a46 a48" order="S"/>
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                     <bond atomRefs2="a46 a67" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a67" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a71" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a64 a70" order="S"/>
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                  <formula concise="Cl7Cu64">
                     <atomArray count="7 64" elementType="Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4315.114999999998</scalar>
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               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
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                     <list cmlx:templateRef="totals">
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                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">-0.000</scalar>
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                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <bond atomRefs2="a36 a40" order="S"/>
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                  <bond atomRefs2="a43 a44" order="S"/>
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                  <bond atomRefs2="a48 a59" order="S"/>
                  <bond atomRefs2="a48 a71" order="S"/>
                  <bond atomRefs2="a48 a63" order="S"/>
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                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a50 a54" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 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="a61 a69" order="S"/>
                  <bond atomRefs2="a62 a69" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
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                  <bond atomRefs2="a63 a71" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a64 a70" order="S"/>
               </bondArray>
               <formula concise="Cl7Cu64">
                  <atomArray count="7 64" elementType="Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4315.114999999998</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
