<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-09-06T10:48:02.000</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="1.08661633"
                        xFract="0.07119135"
                        y3="0.60949453"
                        yFract="0.06794629"
                        z3="5.38800816"
                        zFract="0.24988901"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.3670513"
                        xFract="0.07006605"
                        y3="2.85864712"
                        yFract="0.31868123"
                        z3="5.51195288"
                        zFract="0.24828191"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64760579"
                        xFract="0.31747486"
                        y3="0.6324247"
                        yFract="0.07050254"
                        z3="5.51692129"
                        zFract="0.24853915"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94995447"
                        xFract="0.31934797"
                        y3="2.86572795"
                        yFract="0.3194706"
                        z3="5.70920494"
                        zFract="0.25011744"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18867612"
                        xFract="0.14084663"
                        y3="1.27353332"
                        yFract="0.14197316"
                        z3="7.5843302"
                        zFract="0.34915567"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51622139"
                        xFract="0.14139704"
                        y3="3.57451604"
                        yFract="0.39848611"
                        z3="7.74291254"
                        zFract="0.34895922"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83955556"
                        xFract="0.39751748"
                        y3="1.26588305"
                        yFract="0.14112031"
                        z3="7.73890943"
                        zFract="0.34880765"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10484014"
                        xFract="0.39466944"
                        y3="3.5196859"
                        yFract="0.39237366"
                        z3="7.87437048"
                        zFract="0.34777949"/>
                  <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="3.63059251"
                        xFract="0.06775388"
                        y3="5.09976533"
                        yFract="0.5685205"
                        z3="5.74117095"
                        zFract="0.25170057"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92114338"
                        xFract="0.0676488"
                        y3="7.34815491"
                        yFract="0.81917038"
                        z3="5.79708677"
                        zFract="0.24685802"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.22705366"
                        xFract="0.31928423"
                        y3="5.08995736"
                        yFract="0.56742711"
                        z3="5.83729881"
                        zFract="0.24875722"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.51110477"
                        xFract="0.31938575"
                        y3="7.32331219"
                        yFract="0.81640092"
                        z3="5.98884082"
                        zFract="0.24846727"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79700486"
                        xFract="0.14059618"
                        y3="5.81843279"
                        yFract="0.64863736"
                        z3="7.87956684"
                        zFract="0.34795911"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.07917936"
                        xFract="0.14145225"
                        y3="8.03493308"
                        yFract="0.89573223"
                        z3="8.04977574"
                        zFract="0.34858286"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.36284579"
                        xFract="0.38849657"
                        y3="5.82069141"
                        yFract="0.64888915"
                        z3="8.13583348"
                        zFract="0.35263444"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.6710132"
                        xFract="0.39264929"
                        y3="8.02307245"
                        yFract="0.89441001"
                        z3="8.10320503"
                        zFract="0.34364307"/>
                  <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="6.20991702"
                        xFract="0.56676922"
                        y3="0.60343657"
                        yFract="0.06727095"
                        z3="5.71778786"
                        zFract="0.25066476"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.52042539"
                        xFract="0.56782115"
                        y3="2.86573136"
                        yFract="0.31947098"
                        z3="5.83243656"
                        zFract="0.24851063"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82506119"
                        xFract="0.81864798"
                        y3="0.6198765"
                        yFract="0.06910367"
                        z3="5.81137884"
                        zFract="0.24750405"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.08506599"
                        xFract="0.81531845"
                        y3="2.87315935"
                        yFract="0.32029905"
                        z3="5.99589327"
                        zFract="0.24880484"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.42989829"
                        xFract="0.64782359"
                        y3="1.2674706"
                        yFract="0.14129729"
                        z3="7.82263903"
                        zFract="0.34527835"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.73203507"
                        xFract="0.64969797"
                        y3="3.50038212"
                        yFract="0.39022168"
                        z3="8.06649713"
                        zFract="0.34928962"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98874985"
                        xFract="0.89442475"
                        y3="1.28095906"
                        yFract="0.14280098"
                        z3="7.9953456"
                        zFract="0.34601527"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.27046011"
                        xFract="0.89405321"
                        y3="3.51875793"
                        yFract="0.39227021"
                        z3="8.11037335"
                        zFract="0.34400302"/>
                  <atom elementType="Cu"
                        id="a49"
                        x3="10.35953184"
                        xFract="0.668434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="1.90692126"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a50"
                        x3="11.64782084"
                        xFract="0.668434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a51"
                        x3="12.94579584"
                        xFract="0.918434"
                        y3="5.9960134"
                        yFract="0.668434"
                        z3="2.06519826"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a52"
                        x3="14.23408484"
                        xFract="0.918434"
                        y3="8.2385734"
                        yFract="0.918434"
                        z3="2.22347526"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a53"
                        x3="11.52188999"
                        xFract="0.7434335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.12279603"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a54"
                        x3="12.81017899"
                        xFract="0.7434335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a55"
                        x3="14.10815399"
                        xFract="0.9934335"
                        y3="6.66877692"
                        yFract="0.7434335"
                        z3="4.28107303"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a56"
                        x3="15.39644299"
                        xFract="0.9934335"
                        y3="8.91133692"
                        yFract="0.9934335"
                        z3="4.43935003"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a57"
                        x3="8.7963624"
                        xFract="0.56636127"
                        y3="5.11307932"
                        yFract="0.57000474"
                        z3="6.0576557"
                        zFract="0.25169457"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.11130917"
                        xFract="0.57001182"
                        y3="7.33630442"
                        yFract="0.81784929"
                        z3="6.15494681"
                        zFract="0.24877448"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39751581"
                        xFract="0.81804725"
                        y3="5.10863672"
                        yFract="0.56950948"
                        z3="6.15152289"
                        zFract="0.24862213"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.67905863"
                        xFract="0.81822746"
                        y3="7.33620825"
                        yFract="0.81783857"
                        z3="6.31578046"
                        zFract="0.24894861"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.95687092"
                        xFract="0.64180745"
                        y3="5.77457935"
                        yFract="0.64374859"
                        z3="8.19875997"
                        zFract="0.34819332"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27371677"
                        xFract="0.64290381"
                        y3="8.04710587"
                        yFract="0.89708925"
                        z3="8.38381087"
                        zFract="0.34932325"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.58964184"
                        xFract="0.89643054"
                        y3="5.77228297"
                        yFract="0.64349259"
                        z3="8.38253775"
                        zFract="0.34926531"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.86821204"
                        xFract="0.89332368"
                        y3="8.05387329"
                        yFract="0.89784368"
                        z3="8.45131007"
                        zFract="0.34500806"/>
                  <atom elementType="Cl"
                        id="a65"
                        x3="3.43131595"
                        xFract="0.22159455"
                        y3="1.98252826"
                        yFract="0.22101173"
                        z3="9.55804558"
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                        x3="11.12063237"
                        xFract="0.71771911"
                        y3="6.43335952"
                        yFract="0.71718923"
                        z3="10.20140479"
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                        id="a68"
                        x3="5.9626042"
                        xFract="0.21075985"
                        y3="6.58392159"
                        yFract="0.73397385"
                        z3="8.9266027"
                        zFract="0.39268462"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a33" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
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                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
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                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <bond atomRefs2="a7 a42" order="S"/>
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                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
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                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                        z3="5.70920503"
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                         dictRef="v:pseudopotential"
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                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 1</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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                  </crystal>
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                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           z3="1.59037"
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                           z3="3.48969"
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                           z3="3.64797"
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                           y3="2.18366"
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                           yFract="0.06794579"
                           z3="5.38801"
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                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
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                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
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                           z3="5.70921"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
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                  <formula concise="HCl3Cu64">
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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="0.39848655"
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22048422"
                           y3="2.00253"
                           yFract="0.22324152"
                           z3="9.55805"
                           zFract="0.43741258"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.9040"
                           zFract="0.43935724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12063"
                           xFract="0.71771885"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.4381587"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9626"
                           xFract="0.21075953"
                           y3="6.58392"
                           yFract="0.73397367"
                           z3="8.9266"
                           zFract="0.39268451"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
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                  <formula concise="HCl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.16843362"
                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
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                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
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                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
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                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
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                           y3="1.27353"
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                           z3="7.58433"
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                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
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                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
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                           xFract="0.3946692"
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                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.56852102"
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                           z3="5.79709"
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                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
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                           yFract="0.81640068"
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                           yFract="0.64863705"
                           z3="7.87957"
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                           y3="8.03493"
                           yFract="0.89573189"
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.57805"
                           zFract="0.43838898"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.9040"
                           zFract="0.43935724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12063"
                           xFract="0.71771885"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.4381587"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9626"
                           xFract="0.21075953"
                           y3="6.58392"
                           yFract="0.73397367"
                           z3="8.9266"
                           zFract="0.39268451"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a48 a59" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
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               <molecule id="calculation.position.8">
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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"
                           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="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
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                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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="6.20992"
                           xFract="0.56676932"
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                     <bond atomRefs2="a46 a61" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
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                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
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                           x3="11.39752"
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                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.55805"
                           zFract="0.43744598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.8840"
                           zFract="0.43841425"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12063"
                           xFract="0.71771885"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.4381587"/>
                     <atom elementType="H"
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                           x3="5.9626"
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.55805"
                           zFract="0.43744598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.9040"
                           zFract="0.43935724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.10063"
                           xFract="0.71578556"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.43821641"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9626"
                           xFract="0.21075953"
                           y3="6.58392"
                           yFract="0.73397367"
                           z3="8.9266"
                           zFract="0.39268451"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
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               <molecule id="calculation.position.17">
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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"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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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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                           id="a25"
                           x3="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
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                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
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                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
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                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
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                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
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                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
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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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                           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"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" 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="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
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                           xFract="0.89405308"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
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                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
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                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.55805"
                           zFract="0.43744598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</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="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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="3.63059"
                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5111"
                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
                     <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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.55805"
                           zFract="0.43744598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.9040"
                           zFract="0.43935724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12063"
                           xFract="0.71771885"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.4381587"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9626"
                           xFract="0.21075953"
                           y3="6.58392"
                           yFract="0.73397367"
                           z3="8.9466"
                           zFract="0.3936275"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                     <bond atomRefs2="a4 a6" 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 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.26">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           x3="1.08662"
                           xFract="0.07119196"
                           y3="0.60949"
                           yFract="0.06794579"
                           z3="5.38801"
                           zFract="0.24988909"/>
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                           id="a10"
                           x3="2.36705"
                           xFract="0.07006576"
                           y3="2.85865"
                           yFract="0.31868155"
                           z3="5.51195"
                           zFract="0.24828177"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64761"
                           xFract="0.31747553"
                           y3="0.63242"
                           yFract="0.07050202"
                           z3="5.51692"
                           zFract="0.24853908"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94995"
                           xFract="0.31934742"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.70921"
                           zFract="0.25011769"/>
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                           id="a13"
                           x3="2.18868"
                           xFract="0.14084719"
                           y3="1.27353"
                           yFract="0.14197279"
                           z3="7.58433"
                           zFract="0.34915565"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51622"
                           xFract="0.14139669"
                           y3="3.57452"
                           yFract="0.39848655"
                           z3="7.74291"
                           zFract="0.3489591"/>
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                           id="a15"
                           x3="4.83956"
                           xFract="0.39751808"
                           y3="1.26588"
                           yFract="0.14111997"
                           z3="7.73891"
                           zFract="0.34880767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10484"
                           xFract="0.3946692"
                           y3="3.51969"
                           yFract="0.39237412"
                           z3="7.87437"
                           zFract="0.34777946"/>
                     <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"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           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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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06775338"
                           y3="5.09977"
                           yFract="0.56852102"
                           z3="5.74117"
                           zFract="0.25170052"/>
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                           x3="4.92114"
                           xFract="0.06764875"
                           y3="7.34815"
                           yFract="0.81916983"
                           z3="5.79709"
                           zFract="0.24685819"/>
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                           x3="6.22705"
                           xFract="0.31928373"
                           y3="5.08996"
                           yFract="0.5674274"
                           z3="5.8373"
                           zFract="0.24875728"/>
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                           id="a28"
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                           xFract="0.31938541"
                           y3="7.32331"
                           yFract="0.81640068"
                           z3="5.98884"
                           zFract="0.24846725"/>
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                           x3="4.7970"
                           xFract="0.14059587"
                           y3="5.81843"
                           yFract="0.64863705"
                           z3="7.87957"
                           zFract="0.34795928"/>
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                           x3="6.07918"
                           xFract="0.14145248"
                           y3="8.03493"
                           yFract="0.89573189"
                           z3="8.04978"
                           zFract="0.34858306"/>
                     <atom elementType="Cu"
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                           x3="7.36285"
                           xFract="0.38849706"
                           y3="5.82069"
                           yFract="0.64888899"
                           z3="8.13583"
                           zFract="0.35263427"/>
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                           id="a32"
                           x3="8.67101"
                           xFract="0.39264912"
                           y3="8.02307"
                           yFract="0.89440974"
                           z3="8.1032"
                           zFract="0.34364285"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           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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                           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="6.20992"
                           xFract="0.56676932"
                           y3="0.60344"
                           yFract="0.06727133"
                           z3="5.71779"
                           zFract="0.25066485"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52043"
                           xFract="0.56782167"
                           y3="2.86573"
                           yFract="0.31947083"
                           z3="5.83244"
                           zFract="0.24851078"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82506"
                           xFract="0.81864767"
                           y3="0.61988"
                           yFract="0.06910406"
                           z3="5.81138"
                           zFract="0.2475041"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08507"
                           xFract="0.8153188"
                           y3="2.87316"
                           yFract="0.32029912"
                           z3="5.99589"
                           zFract="0.24880467"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4299"
                           xFract="0.64782379"
                           y3="1.26747"
                           yFract="0.14129722"
                           z3="7.82264"
                           zFract="0.34527839"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73204"
                           xFract="0.64969856"
                           y3="3.50038"
                           yFract="0.39022144"
                           z3="8.0665"
                           zFract="0.34928974"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98875"
                           xFract="0.89442471"
                           y3="1.28096"
                           yFract="0.14280108"
                           z3="7.99535"
                           zFract="0.34601548"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27046"
                           xFract="0.89405308"
                           y3="3.51876"
                           yFract="0.39227044"
                           z3="8.11037"
                           zFract="0.34400286"/>
                     <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="8.79636"
                           xFract="0.566361"
                           y3="5.11308"
                           yFract="0.57000482"
                           z3="6.05766"
                           zFract="0.25169478"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.11131"
                           xFract="0.57001214"
                           y3="7.3363"
                           yFract="0.8178488"
                           z3="6.15495"
                           zFract="0.24877464"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39752"
                           xFract="0.81804747"
                           y3="5.10864"
                           yFract="0.56950985"
                           z3="6.15152"
                           zFract="0.24862198"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67906"
                           xFract="0.8182275"
                           y3="7.33621"
                           yFract="0.81783876"
                           z3="6.31578"
                           zFract="0.24894858"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95687"
                           xFract="0.64180733"
                           y3="5.77458"
                           yFract="0.64374866"
                           z3="8.19876"
                           zFract="0.34819332"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27372"
                           xFract="0.64290389"
                           y3="8.04711"
                           yFract="0.89708971"
                           z3="8.38381"
                           zFract="0.34932319"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58964"
                           xFract="0.89643053"
                           y3="5.77228"
                           yFract="0.64349226"
                           z3="8.38254"
                           zFract="0.34926543"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86821"
                           xFract="0.89332367"
                           y3="8.05387"
                           yFract="0.89784331"
                           z3="8.45131"
                           zFract="0.34500807"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.43132"
                           xFract="0.22159484"
                           y3="1.98253"
                           yFract="0.22101192"
                           z3="9.55805"
                           zFract="0.43744598"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31378"
                           xFract="0.49058226"
                           y3="3.89693"
                           yFract="0.43442873"
                           z3="9.9040"
                           zFract="0.43935724"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12063"
                           xFract="0.71771885"
                           y3="6.43336"
                           yFract="0.71718928"
                           z3="10.2014"
                           zFract="0.4381587"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.9626"
                           xFract="0.21075953"
                           y3="6.58392"
                           yFract="0.73397367"
                           z3="8.9066"
                           zFract="0.39174152"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 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 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a27" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a33" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a42" order="S"/>
                     <bond atomRefs2="a7 a41" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a7 a37" order="S"/>
                     <bond atomRefs2="a8 a19" order="S"/>
                     <bond atomRefs2="a8 a21" order="S"/>
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                     <bond atomRefs2="a8 a42" order="S"/>
                     <bond atomRefs2="a8 a34" order="S"/>
                     <bond atomRefs2="a8 a38" order="S"/>
                     <bond atomRefs2="a8 a37" order="S"/>
                     <bond atomRefs2="a8 a57" order="S"/>
                     <bond atomRefs2="a8 a23" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
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                     <bond atomRefs2="a11 a15" order="S"/>
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                     <bond atomRefs2="a13 a65" order="S"/>
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                     <bond atomRefs2="a14 a29" order="S"/>
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                     <bond atomRefs2="a15 a16" order="S"/>
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                     <bond atomRefs2="a15 a45" order="S"/>
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                     <bond atomRefs2="a16 a31" order="S"/>
                     <bond atomRefs2="a16 a66" order="S"/>
                     <bond atomRefs2="a16 a46" order="S"/>
                     <bond atomRefs2="a17 a18" order="S"/>
                     <bond atomRefs2="a17 a21" order="S"/>
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                     <bond atomRefs2="a18 a19" order="S"/>
                     <bond atomRefs2="a18 a22" order="S"/>
                     <bond atomRefs2="a18 a21" order="S"/>
                     <bond atomRefs2="a18 a20" order="S"/>
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                     <bond atomRefs2="a19 a49" order="S"/>
                     <bond atomRefs2="a19 a20" order="S"/>
                     <bond atomRefs2="a19 a23" order="S"/>
                     <bond atomRefs2="a19 a34" order="S"/>
                     <bond atomRefs2="a20 a49" order="S"/>
                     <bond atomRefs2="a20 a50" order="S"/>
                     <bond atomRefs2="a20 a24" order="S"/>
                     <bond atomRefs2="a20 a23" order="S"/>
                     <bond atomRefs2="a20 a22" order="S"/>
                     <bond atomRefs2="a21 a26" order="S"/>
                     <bond atomRefs2="a21 a22" order="S"/>
                     <bond atomRefs2="a21 a27" order="S"/>
                     <bond atomRefs2="a21 a28" order="S"/>
                     <bond atomRefs2="a21 a23" order="S"/>
                     <bond atomRefs2="a22 a28" order="S"/>
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                     <bond atomRefs2="a23 a58" order="S"/>
                     <bond atomRefs2="a23 a38" order="S"/>
                     <bond atomRefs2="a23 a57" order="S"/>
                     <bond atomRefs2="a23 a28" order="S"/>
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                     <bond atomRefs2="a25 a26" order="S"/>
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                     <bond atomRefs2="a25 a29" order="S"/>
                     <bond atomRefs2="a26 a27" order="S"/>
                     <bond atomRefs2="a26 a30" order="S"/>
                     <bond atomRefs2="a26 a29" order="S"/>
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                     <bond atomRefs2="a27 a31" order="S"/>
                     <bond atomRefs2="a27 a28" order="S"/>
                     <bond atomRefs2="a27 a29" order="S"/>
                     <bond atomRefs2="a27 a42" order="S"/>
                     <bond atomRefs2="a27 a57" order="S"/>
                     <bond atomRefs2="a28 a31" order="S"/>
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                     <bond atomRefs2="a28 a32" order="S"/>
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                     <bond atomRefs2="a30 a32" order="S"/>
                     <bond atomRefs2="a31 a68" order="S"/>
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                     <bond atomRefs2="a31 a61" order="S"/>
                     <bond atomRefs2="a31 a32" order="S"/>
                     <bond atomRefs2="a32 a62" order="S"/>
                     <bond atomRefs2="a32 a58" order="S"/>
                     <bond atomRefs2="a32 a61" order="S"/>
                     <bond atomRefs2="a33 a35" order="S"/>
                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
                     <bond atomRefs2="a34 a35" order="S"/>
                     <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 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
                     <bond atomRefs2="a38 a39" order="S"/>
                     <bond atomRefs2="a38 a59" order="S"/>
                     <bond atomRefs2="a38 a57" order="S"/>
                     <bond atomRefs2="a38 a53" order="S"/>
                     <bond atomRefs2="a39 a44" order="S"/>
                     <bond atomRefs2="a39 a40" order="S"/>
                     <bond atomRefs2="a40 a59" order="S"/>
                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="HCl3Cu64">
                     <atomArray count="1 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
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                     <list cmlx:templateRef="totals">
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                     </list>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                     <array dataType="xsd:string" dictRef="v:freqtype" size="12">f f f f f f f f f f f f</array>
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                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.53665848</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-95.50279672</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-95.52537122</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.5115</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.8559049E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.16843459"
                        y3="1.51089"
                        yFract="0.16843362"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        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="1.08662"
                        xFract="0.07119196"
                        y3="0.60949"
                        yFract="0.06794579"
                        z3="5.38801"
                        zFract="0.24988909"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36705"
                        xFract="0.07006576"
                        y3="2.85865"
                        yFract="0.31868155"
                        z3="5.51195"
                        zFract="0.24828177"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.64761"
                        xFract="0.31747553"
                        y3="0.63242"
                        yFract="0.07050202"
                        z3="5.51692"
                        zFract="0.24853908"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94995"
                        xFract="0.31934742"
                        y3="2.86573"
                        yFract="0.31947083"
                        z3="5.70921"
                        zFract="0.25011769"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18868"
                        xFract="0.14084719"
                        y3="1.27353"
                        yFract="0.14197279"
                        z3="7.58433"
                        zFract="0.34915565"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51622"
                        xFract="0.14139669"
                        y3="3.57452"
                        yFract="0.39848655"
                        z3="7.74291"
                        zFract="0.3489591"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.83956"
                        xFract="0.39751808"
                        y3="1.26588"
                        yFract="0.14111997"
                        z3="7.73891"
                        zFract="0.34880767"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10484"
                        xFract="0.3946692"
                        y3="3.51969"
                        yFract="0.39237412"
                        z3="7.87437"
                        zFract="0.34777946"/>
                  <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"/>
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                        id="a19"
                        x3="7.77327"
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                        y3="5.99601"
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                        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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                        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"
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                        id="a23"
                        x3="8.93563"
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                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a53" order="S"/>
                  <bond atomRefs2="a51 a55" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a59" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a55 a60" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a59" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a59 a63" order="S"/>
                  <bond atomRefs2="a59 a61" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a60 a63" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a67" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a67" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
               </bondArray>
               <formula concise="HCl3Cu64">
                  <atomArray count="1 3 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
