<?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">2025-09-05T14:37:24.000</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="1.08871871"
                        xFract="0.07027213"
                        y3="0.62970744"
                        yFract="0.07019962"
                        z3="5.37222995"
                        zFract="0.24910525"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.36792161"
                        xFract="0.0705726"
                        y3="2.85104017"
                        yFract="0.31783321"
                        z3="5.51898978"
                        zFract="0.24862389"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65220304"
                        xFract="0.31793813"
                        y3="0.63208473"
                        yFract="0.07046464"
                        z3="5.51836113"
                        zFract="0.24859434"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.95273721"
                        xFract="0.31958151"
                        y3="2.86636637"
                        yFract="0.31954177"
                        z3="5.70759551"
                        zFract="0.25003246"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.18905252"
                        xFract="0.14128725"
                        y3="1.26625388"
                        yFract="0.14116165"
                        z3="7.5937012"
                        zFract="0.34960858"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51344739"
                        xFract="0.14150871"
                        y3="3.56767633"
                        yFract="0.39772362"
                        z3="7.74424007"
                        zFract="0.34904124"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.84579741"
                        xFract="0.39800784"
                        y3="1.26791804"
                        yFract="0.14134717"
                        z3="7.74205452"
                        zFract="0.34893453"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.10277751"
                        xFract="0.39381365"
                        y3="3.53150643"
                        yFract="0.39369141"
                        z3="7.87535479"
                        zFract="0.34781211"/>
                  <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="3.61564199"
                        xFract="0.06710398"
                        y3="5.08544389"
                        yFract="0.56692395"
                        z3="5.71673175"
                        zFract="0.25061533"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="4.92888044"
                        xFract="0.06855327"
                        y3="7.34533538"
                        yFract="0.81885606"
                        z3="5.8107462"
                        zFract="0.24748444"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.23253473"
                        xFract="0.319632"
                        y3="5.0932358"
                        yFract="0.56779259"
                        z3="5.83553678"
                        zFract="0.24865285"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="7.50780835"
                        xFract="0.31931661"
                        y3="7.31881909"
                        yFract="0.81590003"
                        z3="6.00185671"
                        zFract="0.24909798"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="4.79727308"
                        xFract="0.14096053"
                        y3="5.8123385"
                        yFract="0.64795797"
                        z3="7.82032107"
                        zFract="0.3451751"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="6.0785279"
                        xFract="0.14207075"
                        y3="8.02266116"
                        yFract="0.89436416"
                        z3="8.00666539"
                        zFract="0.3465726"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="7.37356212"
                        xFract="0.38918778"
                        y3="5.82689837"
                        yFract="0.6495811"
                        z3="8.06862544"
                        zFract="0.34942432"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.65927198"
                        xFract="0.39169791"
                        y3="8.01976656"
                        yFract="0.89404147"
                        z3="8.11287212"
                        zFract="0.34413827"/>
                  <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="6.21140741"
                        xFract="0.56702319"
                        y3="0.60145746"
                        yFract="0.06705032"
                        z3="5.71638775"
                        zFract="0.25059775"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="7.5209642"
                        xFract="0.56783157"
                        y3="2.86648163"
                        yFract="0.31955462"
                        z3="5.8356552"
                        zFract="0.24865958"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="8.82472014"
                        xFract="0.81891903"
                        y3="0.61440179"
                        yFract="0.06849335"
                        z3="5.81069129"
                        zFract="0.24748176"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="10.0860997"
                        xFract="0.81591797"
                        y3="2.86416265"
                        yFract="0.3192961"
                        z3="6.00209644"
                        zFract="0.24910936"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="7.43124373"
                        xFract="0.64816536"
                        y3="1.26365807"
                        yFract="0.14087227"
                        z3="7.81962554"
                        zFract="0.34513875"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="8.72624583"
                        xFract="0.64970782"
                        y3="3.49012725"
                        yFract="0.38907847"
                        z3="8.06891727"
                        zFract="0.34943756"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="9.98549738"
                        xFract="0.89450698"
                        y3="1.2738166"
                        yFract="0.14200474"
                        z3="8.0066207"
                        zFract="0.3465682"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="11.26863954"
                        xFract="0.89422577"
                        y3="3.51248136"
                        yFract="0.3915705"
                        z3="8.11358683"
                        zFract="0.34417027"/>
                  <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="8.81724798"
                        xFract="0.56894141"
                        y3="5.10297246"
                        yFract="0.56887803"
                        z3="6.03620453"
                        zFract="0.25063977"/>
                  <atom elementType="Cu"
                        id="a58"
                        x3="10.10861651"
                        xFract="0.56969686"
                        y3="7.33728899"
                        yFract="0.81795905"
                        z3="6.15677173"
                        zFract="0.24886665"/>
                  <atom elementType="Cu"
                        id="a59"
                        x3="11.39789962"
                        xFract="0.81801949"
                        y3="5.10980473"
                        yFract="0.56963969"
                        z3="6.15678759"
                        zFract="0.2488673"/>
                  <atom elementType="Cu"
                        id="a60"
                        x3="12.68066649"
                        xFract="0.81824532"
                        y3="7.33868548"
                        yFract="0.81811473"
                        z3="6.3138667"
                        zFract="0.2488496"/>
                  <atom elementType="Cu"
                        id="a61"
                        x3="9.96833623"
                        xFract="0.64323466"
                        y3="5.76883625"
                        yFract="0.64310835"
                        z3="8.19847814"
                        zFract="0.34815654"/>
                  <atom elementType="Cu"
                        id="a62"
                        x3="11.27691248"
                        xFract="0.6433528"
                        y3="8.04458335"
                        yFract="0.89680804"
                        z3="8.38205621"
                        zFract="0.34923551"/>
                  <atom elementType="Cu"
                        id="a63"
                        x3="12.59363477"
                        xFract="0.89694686"
                        y3="5.76993573"
                        yFract="0.64323092"
                        z3="8.38223852"
                        zFract="0.3492436"/>
                  <atom elementType="Cu"
                        id="a64"
                        x3="13.8874158"
                        xFract="0.89612084"
                        y3="8.03693075"
                        yFract="0.89595493"
                        z3="8.46698967"
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                        x3="3.43885873"
                        xFract="0.22268908"
                        y3="1.97594796"
                        yFract="0.22027816"
                        z3="9.56973699"
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                        y3="6.43467285"
                        yFract="0.71733564"
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                        x3="6.07356215"
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                        y3="6.62689837"
                        yFract="0.73876489"
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               <bondArray>
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                  <bond atomRefs2="a4 a8" order="S"/>
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                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
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                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Cl 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Cl H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 35.453 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">64 3 3</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">5 5 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
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                           z3="1.43209"
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                           z3="3.64797"
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                           yFract="0.31783319"
                           z3="5.51899"
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                           y3="0.63208"
                           yFract="0.07046411"
                           z3="5.51836"
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                           z3="5.7076"
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                     <bond atomRefs2="a33 a34" order="S"/>
                     <bond atomRefs2="a33 a37" order="S"/>
                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a34 a38" order="S"/>
                     <bond atomRefs2="a34 a37" order="S"/>
                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <bond atomRefs2="a36 a39" order="S"/>
                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 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 a69" 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="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 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="1.08784"
                           xFract="0.07022148"
                           y3="0.62909"
                           yFract="0.07013079"
                           z3="5.37357"
                           zFract="0.249172"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36766"
                           xFract="0.07054621"
                           y3="2.85106"
                           yFract="0.31783542"
                           z3="5.51902"
                           zFract="0.24862604"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65276"
                           xFract="0.31799334"
                           y3="0.63206"
                           yFract="0.07046188"
                           z3="5.51906"
                           zFract="0.24862573"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95235"
                           xFract="0.31953055"
                           y3="2.86661"
                           yFract="0.31956893"
                           z3="5.70672"
                           zFract="0.24999189"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.18983"
                           xFract="0.14135262"
                           y3="1.26643"
                           yFract="0.14118128"
                           z3="7.59378"
                           zFract="0.34960976"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51279"
                           xFract="0.14144218"
                           y3="3.56773"
                           yFract="0.3977296"
                           z3="7.74429"
                           zFract="0.3490454"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84934"
                           xFract="0.39827187"
                           y3="1.26933"
                           yFract="0.14150458"
                           z3="7.74656"
                           zFract="0.34913438"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1022"
                           xFract="0.39395088"
                           y3="3.52803"
                           yFract="0.39330386"
                           z3="7.8793"
                           zFract="0.3480056"/>
                     <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="3.6162"
                           xFract="0.06714037"
                           y3="5.08576"
                           yFract="0.56695919"
                           z3="5.71746"
                           zFract="0.25064753"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92846"
                           xFract="0.0684835"
                           y3="7.34586"
                           yFract="0.81891454"
                           z3="5.80902"
                           zFract="0.24740339"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23244"
                           xFract="0.31967703"
                           y3="5.09226"
                           yFract="0.56768381"
                           z3="5.83504"
                           zFract="0.24863133"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50849"
                           xFract="0.31936968"
                           y3="7.31905"
                           yFract="0.81592577"
                           z3="5.99983"
                           zFract="0.24900007"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79886"
                           xFract="0.14106998"
                           y3="5.81313"
                           yFract="0.64804621"
                           z3="7.82384"
                           zFract="0.34533512"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07844"
                           xFract="0.14215894"
                           y3="8.02092"
                           yFract="0.89417006"
                           z3="8.01028"
                           zFract="0.34674619"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3724"
                           xFract="0.38907091"
                           y3="5.82698"
                           yFract="0.6495902"
                           z3="8.07209"
                           zFract="0.34959089"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66034"
                           xFract="0.39176375"
                           y3="8.02044"
                           yFract="0.89411655"
                           z3="8.11261"
                           zFract="0.3441217"/>
                     <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="6.21206"
                           xFract="0.56710335"
                           y3="0.60115"
                           yFract="0.06701604"
                           z3="5.71536"
                           zFract="0.25054792"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52111"
                           xFract="0.56782188"
                           y3="2.86691"
                           yFract="0.31960237"
                           z3="5.83334"
                           zFract="0.24854928"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82411"
                           xFract="0.81889236"
                           y3="0.61382"
                           yFract="0.06842849"
                           z3="5.81016"
                           zFract="0.24745944"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08669"
                           xFract="0.81594797"
                           y3="2.86465"
                           yFract="0.31935043"
                           z3="6.00029"
                           zFract="0.24902167"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42852"
                           xFract="0.64772149"
                           y3="1.26691"
                           yFract="0.14123479"
                           z3="7.82918"
                           zFract="0.34559167"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72726"
                           xFract="0.64981403"
                           y3="3.48998"
                           yFract="0.38906205"
                           z3="8.07175"
                           zFract="0.34956844"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.98365"
                           xFract="0.89425714"
                           y3="1.2751"
                           yFract="0.14214781"
                           z3="8.01026"
                           zFract="0.34674298"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26962"
                           xFract="0.89428952"
                           y3="3.51304"
                           yFract="0.39163278"
                           z3="8.11359"
                           zFract="0.34416666"/>
                     <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="8.81681"
                           xFract="0.56891198"
                           y3="5.10274"
                           yFract="0.56885212"
                           z3="6.03729"
                           zFract="0.2506926"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10835"
                           xFract="0.56965383"
                           y3="7.3376"
                           yFract="0.81799372"
                           z3="6.15714"
                           zFract="0.24888426"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3978"
                           xFract="0.81803289"
                           y3="5.10939"
                           yFract="0.56959346"
                           z3="6.15695"
                           zFract="0.24887594"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68084"
                           xFract="0.81824407"
                           y3="7.33901"
                           yFract="0.81815091"
                           z3="6.31466"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           yFract="0.41843362"
                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.37758"
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                           yFract="0.31784099"
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                           zFract="0.24863345"/>
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                           y3="0.63198"
                           yFract="0.07045296"
                           z3="5.52116"
                           zFract="0.24872"/>
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                           y3="2.86733"
                           yFract="0.3196492"
                           z3="5.70408"
                           zFract="0.24986956"/>
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                           y3="1.26695"
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                           z3="7.59403"
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                           y3="3.56788"
                           yFract="0.39774633"
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                           y3="1.27355"
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                           z3="7.76008"
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                           y3="3.51759"
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                           z3="7.89115"
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                           yFract="0.91843362"
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                           y3="5.99601"
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                           z3="1.74864"
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                     <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 a70" 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 a69" 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="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 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="1.07992"
                           xFract="0.06976409"
                           y3="0.62354"
                           yFract="0.06951208"
                           z3="5.38562"
                           zFract="0.24977227"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36526"
                           xFract="0.07030533"
                           y3="2.85122"
                           yFract="0.31785326"
                           z3="5.51934"
                           zFract="0.24864778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65782"
                           xFract="0.31849579"
                           y3="0.63182"
                           yFract="0.07043513"
                           z3="5.52537"
                           zFract="0.24890904"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94888"
                           xFract="0.31907462"
                           y3="2.86878"
                           yFract="0.31981084"
                           z3="5.69881"
                           zFract="0.24962533"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19686"
                           xFract="0.14194499"
                           y3="1.2680"
                           yFract="0.14135631"
                           z3="7.59453"
                           zFract="0.34962221"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50685"
                           xFract="0.14084301"
                           y3="3.56818"
                           yFract="0.39777977"
                           z3="7.74476"
                           zFract="0.34908395"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88118"
                           xFract="0.40064609"
                           y3="1.2820"
                           yFract="0.14291702"
                           z3="7.78712"
                           zFract="0.35093373"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09699"
                           xFract="0.39518593"
                           y3="3.49672"
                           yFract="0.38981343"
                           z3="7.91485"
                           zFract="0.34974909"/>
                     <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="3.62122"
                           xFract="0.06746625"
                           y3="5.08863"
                           yFract="0.56727914"
                           z3="5.72406"
                           zFract="0.25093944"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92465"
                           xFract="0.06785365"
                           y3="7.35057"
                           yFract="0.81943961"
                           z3="5.79348"
                           zFract="0.24667381"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23155"
                           xFract="0.32007634"
                           y3="5.08352"
                           yFract="0.56670947"
                           z3="5.83061"
                           zFract="0.24843962"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5146"
                           xFract="0.31984646"
                           y3="7.3211"
                           yFract="0.81615431"
                           z3="5.98155"
                           zFract="0.24811712"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81314"
                           xFract="0.1420533"
                           y3="5.82028"
                           yFract="0.64884329"
                           z3="7.85546"
                           zFract="0.34677284"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07765"
                           xFract="0.14295164"
                           y3="8.00527"
                           yFract="0.8924254"
                           z3="8.04278"
                           zFract="0.34830697"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36193"
                           xFract="0.38801941"
                           y3="5.82769"
                           yFract="0.64966935"
                           z3="8.10326"
                           zFract="0.35108957"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66993"
                           xFract="0.39235591"
                           y3="8.02647"
                           yFract="0.89478877"
                           z3="8.11021"
                           zFract="0.3439708"/>
                     <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="6.21798"
                           xFract="0.56782942"
                           y3="0.59838"
                           yFract="0.06670725"
                           z3="5.70614"
                           zFract="0.25010075"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52242"
                           xFract="0.56773471"
                           y3="2.87076"
                           yFract="0.32003157"
                           z3="5.81247"
                           zFract="0.24755506"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81863"
                           xFract="0.81865529"
                           y3="0.60855"
                           yFract="0.06784099"
                           z3="5.80533"
                           zFract="0.24725632"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09199"
                           xFract="0.81621595"
                           y3="2.86905"
                           yFract="0.31984094"
                           z3="5.98403"
                           zFract="0.24823238"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.4040"
                           xFract="0.64372366"
                           y3="1.29622"
                           yFract="0.14450227"
                           z3="7.91521"
                           zFract="0.34966975"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73641"
                           xFract="0.65077403"
                           y3="3.48862"
                           yFract="0.38891044"
                           z3="8.09724"
                           zFract="0.35074615"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96699"
                           xFract="0.89200532"
                           y3="1.28665"
                           yFract="0.1434354"
                           z3="8.0430"
                           zFract="0.34831544"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27849"
                           xFract="0.89486595"
                           y3="3.5181"
                           yFract="0.39219686"
                           z3="8.11359"
                           zFract="0.34413261"/>
                     <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="8.81288"
                           xFract="0.56865037"
                           y3="5.10061"
                           yFract="0.56861466"
                           z3="6.04704"
                           zFract="0.25116721"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10595"
                           xFract="0.56926746"
                           y3="7.34038"
                           yFract="0.81830364"
                           z3="6.16046"
                           zFract="0.24904308"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39686"
                           xFract="0.81814916"
                           y3="5.10566"
                           yFract="0.56917764"
                           z3="6.15839"
                           zFract="0.24895277"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68236"
                           xFract="0.81822996"
                           y3="7.34191"
                           yFract="0.8184742"
                           z3="6.32177"
                           zFract="0.24921197"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.9660"
                           xFract="0.6430064"
                           y3="5.76888"
                           yFract="0.64311323"
                           z3="8.19684"
                           zFract="0.34808597"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27695"
                           xFract="0.64394802"
                           y3="8.03393"
                           yFract="0.89562041"
                           z3="8.37965"
                           zFract="0.34913974"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59374"
                           xFract="0.89696735"
                           y3="5.76975"
                           yFract="0.64321022"
                           z3="8.38285"
                           zFract="0.34927244"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8782"
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.6">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61613"
                           yFract="0.06868601"
                           z3="5.40168"
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                           y3="2.85143"
                           yFract="0.31787667"
                           z3="5.51976"
                           zFract="0.24867647"/>
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                           y3="0.6315"
                           yFract="0.07039945"
                           z3="5.53378"
                           zFract="0.24928668"/>
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                           x3="4.94425"
                           xFract="0.31846658"
                           y3="2.87167"
                           yFract="0.32013302"
                           z3="5.68827"
                           zFract="0.2491369"/>
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                           x3="2.20623"
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                           y3="1.27009"
                           yFract="0.1415893"
                           z3="7.59552"
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                           xFract="0.14004411"
                           y3="3.56878"
                           yFract="0.39784666"
                           z3="7.74539"
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                           yFract="0.14479992"
                           z3="7.8412"
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                           y3="3.45497"
                           yFract="0.38515915"
                           z3="7.96224"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" 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="H3Cl3Cu64">
                     <atomArray count="3 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="1.07719"
                           xFract="0.06960682"
                           y3="0.62162"
                           yFract="0.06929803"
                           z3="5.38978"
                           zFract="0.2499795"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36443"
                           xFract="0.07022232"
                           y3="2.85127"
                           yFract="0.31785883"
                           z3="5.51945"
                           zFract="0.24865528"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65956"
                           xFract="0.31866843"
                           y3="0.63174"
                           yFract="0.07042621"
                           z3="5.52755"
                           zFract="0.24900694"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94768"
                           xFract="0.31891698"
                           y3="2.86953"
                           yFract="0.31989445"
                           z3="5.69608"
                           zFract="0.24949882"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19929"
                           xFract="0.1421499"
                           y3="1.26854"
                           yFract="0.14141651"
                           z3="7.59478"
                           zFract="0.34962609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5048"
                           xFract="0.14063596"
                           y3="3.56834"
                           yFract="0.39779761"
                           z3="7.74493"
                           zFract="0.34909761"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.89217"
                           xFract="0.40146577"
                           y3="1.28637"
                           yFract="0.14340419"
                           z3="7.80113"
                           zFract="0.35155529"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09519"
                           xFract="0.39561223"
                           y3="3.48591"
                           yFract="0.38860833"
                           z3="7.92712"
                           zFract="0.35035086"/>
                     <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="3.62295"
                           xFract="0.0675785"
                           y3="5.08962"
                           yFract="0.5673895"
                           z3="5.72633"
                           zFract="0.25103982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92334"
                           xFract="0.06763651"
                           y3="7.3522"
                           yFract="0.81962133"
                           z3="5.78811"
                           zFract="0.24642167"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23124"
                           xFract="0.32021408"
                           y3="5.0805"
                           yFract="0.56637281"
                           z3="5.82907"
                           zFract="0.24837295"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51671"
                           xFract="0.320011"
                           y3="7.32181"
                           yFract="0.81623346"
                           z3="5.97524"
                           zFract="0.24781233"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81807"
                           xFract="0.14239269"
                           y3="5.82275"
                           yFract="0.64911864"
                           z3="7.86638"
                           zFract="0.34726936"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07738"
                           xFract="0.14322596"
                           y3="7.99986"
                           yFract="0.89182229"
                           z3="8.0540"
                           zFract="0.3488458"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35832"
                           xFract="0.38765656"
                           y3="5.82794"
                           yFract="0.64969722"
                           z3="8.11402"
                           zFract="0.3516069"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67324"
                           xFract="0.39256037"
                           y3="8.02855"
                           yFract="0.89502065"
                           z3="8.10939"
                           zFract="0.34391912"/>
                     <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="6.22002"
                           xFract="0.56807993"
                           y3="0.59742"
                           yFract="0.06660022"
                           z3="5.70295"
                           zFract="0.24994606"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52287"
                           xFract="0.56770435"
                           y3="2.87209"
                           yFract="0.32017984"
                           z3="5.80527"
                           zFract="0.24721206"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81673"
                           xFract="0.81857269"
                           y3="0.60673"
                           yFract="0.0676381"
                           z3="5.80367"
                           zFract="0.24718658"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09381"
                           xFract="0.81630747"
                           y3="2.87057"
                           yFract="0.32001039"
                           z3="5.97842"
                           zFract="0.24796008"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39553"
                           xFract="0.64234293"
                           y3="1.30634"
                           yFract="0.14563044"
                           z3="7.94491"
                           zFract="0.35107763"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73957"
                           xFract="0.65110504"
                           y3="3.48816"
                           yFract="0.38885916"
                           z3="8.10604"
                           zFract="0.35115272"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96124"
                           xFract="0.89122848"
                           y3="1.29063"
                           yFract="0.14387909"
                           z3="8.05431"
                           zFract="0.34885865"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28156"
                           xFract="0.89506553"
                           y3="3.51985"
                           yFract="0.39239195"
                           z3="8.11359"
                           zFract="0.34412083"/>
                     <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="8.81153"
                           xFract="0.56856041"
                           y3="5.09988"
                           yFract="0.56853328"
                           z3="6.05041"
                           zFract="0.25133122"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10513"
                           xFract="0.56913488"
                           y3="7.34134"
                           yFract="0.81841066"
                           z3="6.16161"
                           zFract="0.24909807"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39654"
                           xFract="0.81818986"
                           y3="5.10437"
                           yFract="0.56903383"
                           z3="6.15889"
                           zFract="0.24897943"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68289"
                           xFract="0.81822566"
                           y3="7.34291"
                           yFract="0.81858568"
                           z3="6.32422"
                           zFract="0.24932428"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96528"
                           xFract="0.64293569"
                           y3="5.7689"
                           yFract="0.64311546"
                           z3="8.19634"
                           zFract="0.34806444"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27696"
                           xFract="0.64413335"
                           y3="8.03061"
                           yFract="0.89525029"
                           z3="8.37891"
                           zFract="0.34911037"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59378"
                           xFract="0.89697454"
                           y3="5.76969"
                           yFract="0.64320353"
                           z3="8.38303"
                           zFract="0.34928091"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87533"
                           xFract="0.89541019"
                           y3="8.02869"
                           yFract="0.89503625"
                           z3="8.45306"
                           zFract="0.34511209"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.37393"
                           xFract="0.21607559"
                           y3="1.98202"
                           yFract="0.22095507"
                           z3="9.57126"
                           zFract="0.43823528"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.29427"
                           xFract="0.46801211"
                           y3="4.26941"
                           yFract="0.47595271"
                           z3="9.91909"
                           zFract="0.43950294"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11795"
                           xFract="0.7172671"
                           y3="6.43683"
                           yFract="0.71757612"
                           z3="10.1978"
                           zFract="0.4379909"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.05655"
                           xFract="0.21581738"
                           y3="6.65638"
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                  <formula concise="H3Cl3Cu64">
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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="0.07063914"
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                           zFract="0.24914813"/>
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                           yFract="0.31982422"
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                           yFract="0.39794253"
                           z3="7.74426"
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                           yFract="0.14298949"
                           z3="7.8053"
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                           yFract="0.66843362"
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06571"
                           xFract="0.06883085"
                           y3="0.61561"
                           yFract="0.06862804"
                           z3="5.41792"
                           zFract="0.25134945"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36318"
                           xFract="0.07029252"
                           y3="2.84783"
                           yFract="0.31747534"
                           z3="5.51691"
                           zFract="0.24854487"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6679"
                           xFract="0.3190498"
                           y3="0.63939"
                           yFract="0.07127903"
                           z3="5.54031"
                           zFract="0.24957173"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94422"
                           xFract="0.31872301"
                           y3="2.8670"
                           yFract="0.31961241"
                           z3="5.70064"
                           zFract="0.24972803"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.19963"
                           xFract="0.1425465"
                           y3="1.26199"
                           yFract="0.14068631"
                           z3="7.58939"
                           zFract="0.34938191"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50728"
                           xFract="0.14058693"
                           y3="3.57354"
                           yFract="0.3983773"
                           z3="7.74228"
                           zFract="0.34895683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.88705"
                           xFract="0.40179881"
                           y3="1.27146"
                           yFract="0.14174203"
                           z3="7.81781"
                           zFract="0.35238142"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09622"
                           xFract="0.39396256"
                           y3="3.51741"
                           yFract="0.39211994"
                           z3="7.93829"
                           zFract="0.35082194"/>
                     <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="3.63097"
                           xFract="0.06795615"
                           y3="5.09678"
                           yFract="0.5681877"
                           z3="5.74226"
                           zFract="0.25175582"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92673"
                           xFract="0.06814856"
                           y3="7.34888"
                           yFract="0.81925121"
                           z3="5.7903"
                           zFract="0.2465207"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22873"
                           xFract="0.32033573"
                           y3="5.07394"
                           yFract="0.5656415"
                           z3="5.84724"
                           zFract="0.24924786"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51581"
                           xFract="0.32007393"
                           y3="7.31911"
                           yFract="0.81593246"
                           z3="5.97844"
                           zFract="0.24797032"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81363"
                           xFract="0.14252381"
                           y3="5.81266"
                           yFract="0.64799381"
                           z3="7.88059"
                           zFract="0.34796902"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07826"
                           xFract="0.13993807"
                           y3="8.0606"
                           yFract="0.89859357"
                           z3="8.03931"
                           zFract="0.34804919"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3753"
                           xFract="0.38990544"
                           y3="5.8170"
                           yFract="0.64847763"
                           z3="8.12603"
                           zFract="0.35214244"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68047"
                           xFract="0.39277669"
                           y3="8.03724"
                           yFract="0.8959894"
                           z3="8.10474"
                           zFract="0.34366449"/>
                     <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="6.23087"
                           xFract="0.56886885"
                           y3="0.6021"
                           yFract="0.06712195"
                           z3="5.71681"
                           zFract="0.25056043"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52489"
                           xFract="0.56821614"
                           y3="2.86639"
                           yFract="0.3195444"
                           z3="5.81319"
                           zFract="0.24758918"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8031"
                           xFract="0.8167376"
                           y3="0.61605"
                           yFract="0.06867709"
                           z3="5.8251"
                           zFract="0.24822076"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09472"
                           xFract="0.81649706"
                           y3="2.86874"
                           yFract="0.31980638"
                           z3="5.97942"
                           zFract="0.24800766"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43944"
                           xFract="0.64841889"
                           y3="1.27336"
                           yFract="0.14195384"
                           z3="7.96385"
                           zFract="0.35189902"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74657"
                           xFract="0.64990307"
                           y3="3.52199"
                           yFract="0.39263052"
                           z3="8.11575"
                           zFract="0.35153384"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00262"
                           xFract="0.89711097"
                           y3="1.25673"
                           yFract="0.14009993"
                           z3="8.03236"
                           zFract="0.34776093"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.2867"
                           xFract="0.89541245"
                           y3="3.52255"
                           yFract="0.39269295"
                           z3="8.1102"
                           zFract="0.34394165"/>
                     <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="8.8029"
                           xFract="0.56784115"
                           y3="5.09781"
                           yFract="0.56830252"
                           z3="6.06827"
                           zFract="0.25220167"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10621"
                           xFract="0.5692987"
                           y3="7.34027"
                           yFract="0.81829137"
                           z3="6.16061"
                           zFract="0.24904959"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39733"
                           xFract="0.81815294"
                           y3="5.10641"
                           yFract="0.56926125"
                           z3="6.15882"
                           zFract="0.24897044"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67956"
                           xFract="0.81809646"
                           y3="7.33944"
                           yFract="0.81819884"
                           z3="6.32436"
                           zFract="0.24934629"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95989"
                           xFract="0.64251074"
                           y3="5.76717"
                           yFract="0.6429226"
                           z3="8.1940"
                           zFract="0.34797255"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.27934"
                           xFract="0.6444617"
                           y3="8.02884"
                           yFract="0.89505298"
                           z3="8.37208"
                           zFract="0.34878442"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60031"
                           xFract="0.89770294"
                           y3="5.76794"
                           yFract="0.64300844"
                           z3="8.38338"
                           zFract="0.34928149"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8688"
                           xFract="0.89427752"
                           y3="8.03772"
                           yFract="0.89604292"
                           z3="8.44137"
                           zFract="0.34456467"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.3167"
                           xFract="0.21013033"
                           y3="1.98946"
                           yFract="0.22178448"
                           z3="9.57702"
                           zFract="0.43865957"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.31563"
                           xFract="0.46786006"
                           y3="4.30933"
                           yFract="0.48040298"
                           z3="9.95717"
                           zFract="0.44117009"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11772"
                           xFract="0.71723265"
                           y3="6.43705"
                           yFract="0.71760064"
                           z3="10.19948"
                           zFract="0.43807041"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.02598"
                           xFract="0.21345597"
                           y3="6.64569"
                           yFract="0.74085978"
                           z3="8.94013"
                           zFract="0.3930364"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.79596"
                           xFract="0.74174123"
                           y3="1.95415"
                           yFract="0.21784813"
                           z3="8.94553"
                           zFract="0.39313358"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.15726"
                           xFract="0.48881104"
                           y3="1.91564"
                           yFract="0.21355504"
                           z3="8.78521"
                           zFract="0.39325288"/>
                  </atomArray>
                  <bondArray>
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.10">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
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                           z3="1.27381"
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61478"
                           yFract="0.06853551"
                           z3="5.42181"
                           zFract="0.25153881"/>
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                           y3="2.84735"
                           yFract="0.31742183"
                           z3="5.51656"
                           zFract="0.24852966"/>
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                           y3="0.64045"
                           yFract="0.0713972"
                           z3="5.54207"
                           zFract="0.24964959"/>
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                           xFract="0.31869549"
                           y3="2.86666"
                           yFract="0.3195745"
                           z3="5.70127"
                           zFract="0.24975969"/>
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                           y3="1.26108"
                           yFract="0.14058487"
                           z3="7.58865"
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                           xFract="0.14057981"
                           y3="3.57426"
                           yFract="0.39845757"
                           z3="7.74192"
                           zFract="0.34893767"/>
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                           xFract="0.40184458"
                           y3="1.2694"
                           yFract="0.14151238"
                           z3="7.82011"
                           zFract="0.35249535"/>
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                           y3="3.52176"
                           yFract="0.39260488"
                           z3="7.93984"
                           zFract="0.35088736"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           y3="8.91134"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56829806"
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                           yFract="0.81919993"
                           z3="5.7906"
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                           y3="5.07303"
                           yFract="0.56554005"
                           z3="5.84975"
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                           y3="7.31874"
                           yFract="0.81589121"
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                           y3="5.81127"
                           yFract="0.64783885"
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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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06599"
                           xFract="0.06884848"
                           y3="0.61578"
                           yFract="0.06864699"
                           z3="5.41375"
                           zFract="0.25115175"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36304"
                           xFract="0.07031453"
                           y3="2.84719"
                           yFract="0.31740399"
                           z3="5.51479"
                           zFract="0.24844639"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67195"
                           xFract="0.31923971"
                           y3="0.64302"
                           yFract="0.0716837"
                           z3="5.54336"
                           zFract="0.24969778"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94397"
                           xFract="0.31876548"
                           y3="2.8658"
                           yFract="0.31947863"
                           z3="5.70546"
                           zFract="0.24995802"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20706"
                           xFract="0.1430809"
                           y3="1.2653"
                           yFract="0.14105531"
                           z3="7.59031"
                           zFract="0.34939832"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51004"
                           xFract="0.14091925"
                           y3="3.57236"
                           yFract="0.39824575"
                           z3="7.74301"
                           zFract="0.34898525"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.87753"
                           xFract="0.40126895"
                           y3="1.26443"
                           yFract="0.14095832"
                           z3="7.81834"
                           zFract="0.35244562"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10033"
                           xFract="0.393764"
                           y3="3.52814"
                           yFract="0.39331612"
                           z3="7.94194"
                           zFract="0.35096426"/>
                     <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="3.63357"
                           xFract="0.06807642"
                           y3="5.09914"
                           yFract="0.56845079"
                           z3="5.74632"
                           zFract="0.2519358"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92809"
                           xFract="0.06840386"
                           y3="7.34665"
                           yFract="0.81900261"
                           z3="5.79295"
                           zFract="0.24664544"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22852"
                           xFract="0.32042483"
                           y3="5.07197"
                           yFract="0.56542188"
                           z3="5.85553"
                           zFract="0.24964262"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51494"
                           xFract="0.32009978"
                           y3="7.31713"
                           yFract="0.81571173"
                           z3="5.98302"
                           zFract="0.24819208"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81461"
                           xFract="0.14243862"
                           y3="5.8159"
                           yFract="0.648355"
                           z3="7.88759"
                           zFract="0.34829083"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08134"
                           xFract="0.14022969"
                           y3="8.06071"
                           yFract="0.89860583"
                           z3="8.03849"
                           zFract="0.34800146"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3779"
                           xFract="0.38984801"
                           y3="5.82256"
                           yFract="0.64909746"
                           z3="8.13091"
                           zFract="0.35235574"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68314"
                           xFract="0.3929587"
                           y3="8.03861"
                           yFract="0.89614213"
                           z3="8.10316"
                           zFract="0.34358001"/>
                     <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="6.23444"
                           xFract="0.56906512"
                           y3="0.60478"
                           yFract="0.06742072"
                           z3="5.72469"
                           zFract="0.25091719"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5245"
                           xFract="0.56825563"
                           y3="2.8650"
                           yFract="0.31938945"
                           z3="5.82164"
                           zFract="0.24799104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79918"
                           xFract="0.81616932"
                           y3="0.61946"
                           yFract="0.06905724"
                           z3="5.82806"
                           zFract="0.24836594"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09408"
                           xFract="0.81643131"
                           y3="2.86881"
                           yFract="0.31981419"
                           z3="5.98268"
                           zFract="0.24816309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.46514"
                           xFract="0.6516545"
                           y3="1.25983"
                           yFract="0.14044552"
                           z3="7.96376"
                           zFract="0.35184322"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74902"
                           xFract="0.6499883"
                           y3="3.52472"
                           yFract="0.39293486"
                           z3="8.12301"
                           zFract="0.35186452"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00899"
                           xFract="0.89761122"
                           y3="1.25881"
                           yFract="0.14033181"
                           z3="8.02891"
                           zFract="0.34757641"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.28871"
                           xFract="0.89558176"
                           y3="3.5230"
                           yFract="0.39274312"
                           z3="8.10804"
                           zFract="0.34383326"/>
                     <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="8.79929"
                           xFract="0.56754383"
                           y3="5.09688"
                           yFract="0.56819884"
                           z3="6.07185"
                           zFract="0.25238243"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10652"
                           xFract="0.56933699"
                           y3="7.34012"
                           yFract="0.81827465"
                           z3="6.15818"
                           zFract="0.24893437"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39804"
                           xFract="0.81817826"
                           y3="5.10719"
                           yFract="0.5693482"
                           z3="6.15815"
                           zFract="0.2489355"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67883"
                           xFract="0.81814473"
                           y3="7.3373"
                           yFract="0.81796028"
                           z3="6.32176"
                           zFract="0.24922938"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96247"
                           xFract="0.64258799"
                           y3="5.77027"
                           yFract="0.64326818"
                           z3="8.19573"
                           zFract="0.3480415"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28034"
                           xFract="0.6447133"
                           y3="8.02605"
                           yFract="0.89474195"
                           z3="8.37002"
                           zFract="0.34868907"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60091"
                           xFract="0.89770097"
                           y3="5.76902"
                           yFract="0.64312883"
                           z3="8.38578"
                           zFract="0.34939112"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.86901"
                           xFract="0.89448441"
                           y3="8.03436"
                           yFract="0.89566834"
                           z3="8.43791"
                           zFract="0.34440654"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.28629"
                           xFract="0.20688922"
                           y3="1.99489"
                           yFract="0.22238981"
                           z3="9.57785"
                           zFract="0.43877739"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.32855"
                           xFract="0.46828544"
                           y3="4.32416"
                           yFract="0.48205622"
                           z3="9.97609"
                           zFract="0.44200011"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11809"
                           xFract="0.71727286"
                           y3="6.43697"
                           yFract="0.71759173"
                           z3="10.19859"
                           zFract="0.43802751"/>
                     <atom elementType="H"
                           id="a68"
                           x3="6.00725"
                           xFract="0.21165766"
                           y3="6.64547"
                           yFract="0.74083525"
                           z3="8.91616"
                           zFract="0.39196063"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.78901"
                           xFract="0.74184963"
                           y3="1.9401"
                           yFract="0.21628184"
                           z3="8.92964"
                           zFract="0.39242789"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.14162"
                           xFract="0.48809274"
                           y3="1.90135"
                           yFract="0.211962"
                           z3="8.75393"
                           zFract="0.39184703"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.12">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.06792"
                           xFract="0.06897729"
                           y3="0.61682"
                           yFract="0.06876293"
                           z3="5.40538"
                           zFract="0.2507498"/>
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                           xFract="0.07032631"
                           y3="2.84703"
                           yFract="0.31738616"
                           z3="5.51296"
                           zFract="0.24836029"/>
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                           x3="3.67495"
                           xFract="0.31938088"
                           y3="0.6457"
                           yFract="0.07198247"
                           z3="5.5447"
                           zFract="0.24974783"/>
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                           x3="4.9442"
                           xFract="0.31883769"
                           y3="2.8649"
                           yFract="0.3193783"
                           z3="5.70981"
                           zFract="0.25016396"/>
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                           y3="1.26968"
                           yFract="0.14154359"
                           z3="7.59203"
                           zFract="0.34945"/>
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                           xFract="0.14127183"
                           y3="3.57038"
                           yFract="0.39802502"
                           z3="7.74415"
                           zFract="0.34903507"/>
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                           x3="4.86839"
                           xFract="0.40067198"
                           y3="1.25927"
                           yFract="0.14038309"
                           z3="7.81649"
                           zFract="0.35239338"/>
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                           xFract="0.39379465"
                           y3="3.53476"
                           yFract="0.39405412"
                           z3="7.94413"
                           zFract="0.35104457"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           z3="3.96452"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           xFract="0.49343285"
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                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.10056"
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                           z3="5.74826"
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                           y3="7.34482"
                           yFract="0.81879861"
                           z3="5.79539"
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                           y3="5.07087"
                           yFract="0.56529926"
                           z3="5.86152"
                           zFract="0.24992645"/>
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                           xFract="0.32011753"
                           y3="7.31547"
                           yFract="0.81552667"
                           z3="5.98732"
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                           xFract="0.14233254"
                           y3="5.8207"
                           yFract="0.64889011"
                           z3="7.89281"
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                           y3="8.05211"
                           yFract="0.89764711"
                           z3="8.03974"
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                           xFract="0.38946499"
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                           yFract="0.64991684"
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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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07199"
                           xFract="0.06931962"
                           y3="0.61774"
                           yFract="0.06886549"
                           z3="5.39727"
                           zFract="0.25035414"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36382"
                           xFract="0.07030441"
                           y3="2.84873"
                           yFract="0.31757567"
                           z3="5.51189"
                           zFract="0.24830483"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67559"
                           xFract="0.31944997"
                           y3="0.64557"
                           yFract="0.07196797"
                           z3="5.54164"
                           zFract="0.24960192"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9456"
                           xFract="0.31893027"
                           y3="2.86567"
                           yFract="0.31946414"
                           z3="5.71267"
                           zFract="0.25029348"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21598"
                           xFract="0.14365439"
                           y3="1.2705"
                           yFract="0.14163501"
                           z3="7.58904"
                           zFract="0.34930402"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51574"
                           xFract="0.14154576"
                           y3="3.5710"
                           yFract="0.39809414"
                           z3="7.74567"
                           zFract="0.34909649"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8631"
                           xFract="0.40022448"
                           y3="1.25812"
                           yFract="0.14025489"
                           z3="7.80987"
                           zFract="0.35209844"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10984"
                           xFract="0.39460554"
                           y3="3.52954"
                           yFract="0.39347219"
                           z3="7.94761"
                           zFract="0.35120182"/>
                     <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="3.63489"
                           xFract="0.0681807"
                           y3="5.09956"
                           yFract="0.56849761"
                           z3="5.74817"
                           zFract="0.25201852"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92918"
                           xFract="0.06859696"
                           y3="7.34507"
                           yFract="0.81882648"
                           z3="5.79519"
                           zFract="0.24675055"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22929"
                           xFract="0.3205398"
                           y3="5.07124"
                           yFract="0.5653405"
                           z3="5.86235"
                           zFract="0.24996318"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51442"
                           xFract="0.32014503"
                           y3="7.31541"
                           yFract="0.81551999"
                           z3="5.98866"
                           zFract="0.24846238"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.81146"
                           xFract="0.14187313"
                           y3="5.8206"
                           yFract="0.64887896"
                           z3="7.89136"
                           zFract="0.34846982"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08771"
                           xFract="0.14131079"
                           y3="8.05233"
                           yFract="0.89767163"
                           z3="8.0354"
                           zFract="0.34785138"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38048"
                           xFract="0.38949656"
                           y3="5.83338"
                           yFract="0.65030367"
                           z3="8.13743"
                           zFract="0.35263764"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68566"
                           xFract="0.39328504"
                           y3="8.03712"
                           yFract="0.89597603"
                           z3="8.10219"
                           zFract="0.34352949"/>
                     <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="6.23651"
                           xFract="0.5691486"
                           y3="0.60688"
                           yFract="0.06765482"
                           z3="5.7331"
                           zFract="0.25130424"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52283"
                           xFract="0.56802423"
                           y3="2.86626"
                           yFract="0.31952991"
                           z3="5.83373"
                           zFract="0.24856379"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80167"
                           xFract="0.81643222"
                           y3="0.61906"
                           yFract="0.06901265"
                           z3="5.82074"
                           zFract="0.24801428"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09222"
                           xFract="0.81613823"
                           y3="2.87085"
                           yFract="0.3200416"
                           z3="5.98753"
                           zFract="0.24839373"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.47589"
                           xFract="0.65318232"
                           y3="1.25103"
                           yFract="0.1394645"
                           z3="7.95568"
                           zFract="0.35144593"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74923"
                           xFract="0.6502857"
                           y3="3.51973"
                           yFract="0.39237858"
                           z3="8.13556"
                           zFract="0.35246398"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0169"
                           xFract="0.89771335"
                           y3="1.27074"
                           yFract="0.14166176"
                           z3="8.02659"
                           zFract="0.34742427"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29173"
                           xFract="0.89580094"
                           y3="3.52431"
                           yFract="0.39288915"
                           z3="8.10529"
                           zFract="0.3436927"/>
                     <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="8.79739"
                           xFract="0.56741681"
                           y3="5.09586"
                           yFract="0.56808513"
                           z3="6.07271"
                           zFract="0.25243017"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10654"
                           xFract="0.56932171"
                           y3="7.34043"
                           yFract="0.81830921"
                           z3="6.15325"
                           zFract="0.24870135"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39873"
                           xFract="0.81821719"
                           y3="5.10769"
                           yFract="0.56940394"
                           z3="6.15717"
                           zFract="0.24888647"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67926"
                           xFract="0.81830069"
                           y3="7.33524"
                           yFract="0.81773063"
                           z3="6.31655"
                           zFract="0.24898593"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96845"
                           xFract="0.64287117"
                           y3="5.77558"
                           yFract="0.64386014"
                           z3="8.19855"
                           zFract="0.34814834"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28217"
                           xFract="0.64505623"
                           y3="8.02306"
                           yFract="0.89440862"
                           z3="8.36869"
                           zFract="0.34862607"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.6009"
                           xFract="0.89762503"
                           y3="5.77037"
                           yFract="0.64327933"
                           z3="8.38991"
                           zFract="0.34958362"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.87551"
                           xFract="0.89579909"
                           y3="8.0220"
                           yFract="0.89429045"
                           z3="8.43645"
                           zFract="0.34433959"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.24476"
                           xFract="0.20227445"
                           y3="2.0057"
                           yFract="0.22359491"
                           z3="9.58087"
                           zFract="0.43902156"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.34876"
                           xFract="0.46950324"
                           y3="4.33741"
                           yFract="0.48353333"
                           z3="9.99327"
                           zFract="0.4427297"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.11943"
                           xFract="0.71741016"
                           y3="6.43683"
                           yFract="0.71757612"
                           z3="10.19859"
                           zFract="0.43802388"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98021"
                           xFract="0.20912937"
                           y3="6.64393"
                           yFract="0.74066357"
                           z3="8.89059"
                           zFract="0.39083561"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.77925"
                           xFract="0.74177302"
                           y3="1.92449"
                           yFract="0.21454164"
                           z3="8.91535"
                           zFract="0.39180836"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.12826"
                           xFract="0.48731719"
                           y3="1.89206"
                           yFract="0.21092635"
                           z3="8.72641"
                           zFract="0.39060354"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
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                  <formula concise="H3Cl3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.14">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
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                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06995876"
                           y3="0.61946"
                           yFract="0.06905724"
                           z3="5.38214"
                           zFract="0.24961596"/>
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                           xFract="0.07026163"
                           y3="2.85192"
                           yFract="0.31793129"
                           z3="5.5099"
                           zFract="0.24820167"/>
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                           x3="3.67677"
                           xFract="0.31957791"
                           y3="0.64532"
                           yFract="0.0719401"
                           z3="5.53594"
                           zFract="0.24933018"/>
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                           x3="4.94822"
                           xFract="0.31910356"
                           y3="2.86711"
                           yFract="0.31962467"
                           z3="5.71801"
                           zFract="0.25053529"/>
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                           x3="2.21832"
                           xFract="0.14379618"
                           y3="1.27202"
                           yFract="0.14180446"
                           z3="7.58344"
                           zFract="0.34903069"/>
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                           xFract="0.14205649"
                           y3="3.57216"
                           yFract="0.39822346"
                           z3="7.74852"
                           zFract="0.34921176"/>
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                           x3="4.85322"
                           xFract="0.39938827"
                           y3="1.25598"
                           yFract="0.14001632"
                           z3="7.7975"
                           zFract="0.35154728"/>
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                           xFract="0.39612135"
                           y3="3.51979"
                           yFract="0.39238527"
                           z3="7.9541"
                           zFract="0.35149502"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="5.09769"
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                           z3="5.74801"
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                           yFract="0.81887776"
                           z3="5.79481"
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                           xFract="0.32061417"
                           y3="5.07192"
                           yFract="0.56541631"
                           z3="5.86388"
                           zFract="0.25003084"/>
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                           y3="7.31531"
                           yFract="0.81550884"
                           z3="5.99115"
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                           y3="5.82042"
                           yFract="0.64885889"
                           z3="7.88867"
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                           y3="8.05274"
                           yFract="0.89771734"
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                           y3="5.83986"
                           yFract="0.65102606"
                           z3="8.14334"
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                           yFract="0.89563267"
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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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08367"
                           xFract="0.0702543"
                           y3="0.62124"
                           yFract="0.06925567"
                           z3="5.37791"
                           zFract="0.24940177"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36769"
                           xFract="0.07036863"
                           y3="2.85431"
                           yFract="0.31819773"
                           z3="5.50944"
                           zFract="0.24816883"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67633"
                           xFract="0.31962368"
                           y3="0.64373"
                           yFract="0.07176285"
                           z3="5.5307"
                           zFract="0.24908705"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94981"
                           xFract="0.31911343"
                           y3="2.8697"
                           yFract="0.3199134"
                           z3="5.71819"
                           zFract="0.25053486"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21953"
                           xFract="0.1440131"
                           y3="1.27022"
                           yFract="0.14160379"
                           z3="7.57528"
                           zFract="0.34864546"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52568"
                           xFract="0.14240942"
                           y3="3.57275"
                           yFract="0.39828923"
                           z3="7.75259"
                           zFract="0.34939116"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84392"
                           xFract="0.39841599"
                           y3="1.2573"
                           yFract="0.14016347"
                           z3="7.7886"
                           zFract="0.35115228"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12373"
                           xFract="0.3966629"
                           y3="3.51667"
                           yFract="0.39203745"
                           z3="7.9592"
                           zFract="0.3517297"/>
                     <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="3.63305"
                           xFract="0.06820164"
                           y3="5.09598"
                           yFract="0.56809851"
                           z3="5.74618"
                           zFract="0.25193598"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93158"
                           xFract="0.06881841"
                           y3="7.34526"
                           yFract="0.81884766"
                           z3="5.79067"
                           zFract="0.24653019"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23153"
                           xFract="0.32063527"
                           y3="5.07342"
                           yFract="0.56558353"
                           z3="5.86529"
                           zFract="0.2500917"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51678"
                           xFract="0.32041759"
                           y3="7.31461"
                           yFract="0.8154308"
                           z3="5.9891"
                           zFract="0.24847765"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80006"
                           xFract="0.14131758"
                           y3="5.81076"
                           yFract="0.647782"
                           z3="7.88233"
                           zFract="0.34809339"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09731"
                           xFract="0.14196611"
                           y3="8.05724"
                           yFract="0.898219"
                           z3="8.01923"
                           zFract="0.34705307"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.38461"
                           xFract="0.38960591"
                           y3="5.8386"
                           yFract="0.6508856"
                           z3="8.1478"
                           zFract="0.35310595"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6898"
                           xFract="0.39388181"
                           y3="8.03358"
                           yFract="0.89558139"
                           z3="8.10162"
                           zFract="0.34349658"/>
                     <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="6.23788"
                           xFract="0.56942097"
                           y3="0.60436"
                           yFract="0.06737389"
                           z3="5.73189"
                           zFract="0.25124744"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52298"
                           xFract="0.56777496"
                           y3="2.87101"
                           yFract="0.32005944"
                           z3="5.8421"
                           zFract="0.24895007"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8155"
                           xFract="0.81821334"
                           y3="0.61106"
                           yFract="0.06812081"
                           z3="5.80666"
                           zFract="0.24732387"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08865"
                           xFract="0.81548994"
                           y3="2.87631"
                           yFract="0.32065028"
                           z3="5.99126"
                           zFract="0.24857078"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45864"
                           xFract="0.6517964"
                           y3="1.24596"
                           yFract="0.13889929"
                           z3="7.9323"
                           zFract="0.35040181"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74775"
                           xFract="0.65062298"
                           y3="3.51108"
                           yFract="0.39141428"
                           z3="8.15635"
                           zFract="0.35346293"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.02743"
                           xFract="0.89817425"
                           y3="1.28077"
                           yFract="0.1427799"
                           z3="8.01811"
                           zFract="0.34697731"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29819"
                           xFract="0.89605278"
                           y3="3.53102"
                           yFract="0.39363718"
                           z3="8.10336"
                           zFract="0.34357185"/>
                     <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="8.80031"
                           xFract="0.5677174"
                           y3="5.09553"
                           yFract="0.56804835"
                           z3="6.07509"
                           zFract="0.25253451"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10673"
                           xFract="0.56931787"
                           y3="7.34083"
                           yFract="0.8183538"
                           z3="6.14698"
                           zFract="0.2484045"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39869"
                           xFract="0.81814502"
                           y3="5.10892"
                           yFract="0.56954106"
                           z3="6.15647"
                           zFract="0.24885152"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68169"
                           xFract="0.81853115"
                           y3="7.33532"
                           yFract="0.81773955"
                           z3="6.31244"
                           zFract="0.248785"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97448"
                           xFract="0.64330412"
                           y3="5.77828"
                           yFract="0.64416114"
                           z3="8.19828"
                           zFract="0.3481137"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28696"
                           xFract="0.645597"
                           y3="8.02166"
                           yFract="0.89425255"
                           z3="8.36825"
                           zFract="0.34859385"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.60034"
                           xFract="0.89766308"
                           y3="5.76871"
                           yFract="0.64309428"
                           z3="8.39366"
                           zFract="0.34976482"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.88985"
                           xFract="0.89771947"
                           y3="8.01238"
                           yFract="0.89321802"
                           z3="8.43573"
                           zFract="0.34428033"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.18515"
                           xFract="0.19520397"
                           y3="2.02926"
                           yFract="0.22622137"
                           z3="9.58895"
                           zFract="0.43953519"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.38432"
                           xFract="0.47228148"
                           y3="4.34928"
                           yFract="0.48485659"
                           z3="9.99888"
                           zFract="0.44287178"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.12312"
                           xFract="0.71775131"
                           y3="6.43711"
                           yFract="0.71760733"
                           z3="10.20398"
                           zFract="0.4382669"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94181"
                           xFract="0.20595055"
                           y3="6.63433"
                           yFract="0.73959337"
                           z3="8.87821"
                           zFract="0.39037874"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.76433"
                           xFract="0.74143086"
                           y3="1.90468"
                           yFract="0.21233323"
                           z3="8.90952"
                           zFract="0.39160961"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.11892"
                           xFract="0.48629606"
                           y3="1.89419"
                           yFract="0.2111638"
                           z3="8.71275"
                           zFract="0.38998287"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a5" order="S"/>
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                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
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                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
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                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
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                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
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                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a25" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a6 a27" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.16">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           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="1.08758"
                           xFract="0.0705373"
                           y3="0.62295"
                           yFract="0.0694463"
                           z3="5.37385"
                           zFract="0.24919621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37007"
                           xFract="0.07047153"
                           y3="2.8566"
                           yFract="0.31845302"
                           z3="5.50899"
                           zFract="0.24813692"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67592"
                           xFract="0.31966845"
                           y3="0.64221"
                           yFract="0.0715934"
                           z3="5.52567"
                           zFract="0.2488536"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95133"
                           xFract="0.31912265"
                           y3="2.87218"
                           yFract="0.32018987"
                           z3="5.71836"
                           zFract="0.25053435"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22068"
                           xFract="0.14421978"
                           y3="1.2685"
                           yFract="0.14141205"
                           z3="7.56746"
                           zFract="0.34827631"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52949"
                           xFract="0.14274606"
                           y3="3.57332"
                           yFract="0.39835278"
                           z3="7.75649"
                           zFract="0.3495631"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8350"
                           xFract="0.39748378"
                           y3="1.25856"
                           yFract="0.14030394"
                           z3="7.78008"
                           zFract="0.3507742"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12739"
                           xFract="0.39718273"
                           y3="3.51368"
                           yFract="0.39170412"
                           z3="7.96409"
                           zFract="0.35195469"/>
                     <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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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           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="3.63171"
                           xFract="0.06816262"
                           y3="5.09435"
                           yFract="0.5679168"
                           z3="5.74443"
                           zFract="0.25186005"/>
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                           x3="4.93358"
                           xFract="0.06902562"
                           y3="7.34501"
                           yFract="0.81881979"
                           z3="5.7867"
                           zFract="0.24633765"/>
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                           x3="6.23256"
                           xFract="0.32065487"
                           y3="5.07486"
                           yFract="0.56574406"
                           z3="5.86664"
                           zFract="0.25014997"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5186"
                           xFract="0.32063072"
                           y3="7.31394"
                           yFract="0.81535611"
                           z3="5.98713"
                           zFract="0.24838063"/>
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                           id="a29"
                           x3="4.79773"
                           xFract="0.14160713"
                           y3="5.80149"
                           yFract="0.64674858"
                           z3="7.87625"
                           zFract="0.34782893"/>
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                           x3="6.10062"
                           xFract="0.14204618"
                           y3="8.06156"
                           yFract="0.89870059"
                           z3="8.01151"
                           zFract="0.34667231"/>
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                           id="a31"
                           x3="7.38441"
                           xFract="0.38965377"
                           y3="5.83739"
                           yFract="0.6507507"
                           z3="8.15207"
                           zFract="0.35330987"/>
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                           id="a32"
                           x3="8.6924"
                           xFract="0.39415757"
                           y3="8.03314"
                           yFract="0.89553234"
                           z3="8.10107"
                           zFract="0.34346388"/>
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                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"
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                     <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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0853"
                           xFract="0.07018919"
                           y3="0.62525"
                           yFract="0.06970271"
                           z3="5.3766"
                           zFract="0.24932861"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37193"
                           xFract="0.070623"
                           y3="2.85711"
                           yFract="0.31850987"
                           z3="5.50973"
                           zFract="0.24816559"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67683"
                           xFract="0.31981084"
                           y3="0.64123"
                           yFract="0.07148415"
                           z3="5.52303"
                           zFract="0.24872814"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95289"
                           xFract="0.31921458"
                           y3="2.87324"
                           yFract="0.32030804"
                           z3="5.71541"
                           zFract="0.25038899"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22093"
                           xFract="0.14423228"
                           y3="1.26871"
                           yFract="0.14143546"
                           z3="7.56253"
                           zFract="0.34804279"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52937"
                           xFract="0.14290328"
                           y3="3.57028"
                           yFract="0.39801388"
                           z3="7.76016"
                           zFract="0.34974156"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83882"
                           xFract="0.39755705"
                           y3="1.26389"
                           yFract="0.14089813"
                           z3="7.77818"
                           zFract="0.35066469"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1247"
                           xFract="0.39701988"
                           y3="3.51193"
                           yFract="0.39150903"
                           z3="7.96534"
                           zFract="0.35202431"/>
                     <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="3.62953"
                           xFract="0.06793301"
                           y3="5.09469"
                           yFract="0.5679547"
                           z3="5.74141"
                           zFract="0.25172338"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93644"
                           xFract="0.06942092"
                           y3="7.34287"
                           yFract="0.81858122"
                           z3="5.78432"
                           zFract="0.24622076"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23532"
                           xFract="0.32095832"
                           y3="5.0742"
                           yFract="0.56567048"
                           z3="5.8668"
                           zFract="0.25015065"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52177"
                           xFract="0.32106376"
                           y3="7.31166"
                           yFract="0.81510194"
                           z3="5.98479"
                           zFract="0.24826496"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80332"
                           xFract="0.14232574"
                           y3="5.79828"
                           yFract="0.64639073"
                           z3="7.87098"
                           zFract="0.34756968"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.09874"
                           xFract="0.14252249"
                           y3="8.04971"
                           yFract="0.89737956"
                           z3="8.01089"
                           zFract="0.34666829"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37613"
                           xFract="0.38882118"
                           y3="5.83797"
                           yFract="0.65081536"
                           z3="8.15202"
                           zFract="0.35333044"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69492"
                           xFract="0.39441783"
                           y3="8.03284"
                           yFract="0.89549889"
                           z3="8.09882"
                           zFract="0.34335102"/>
                     <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="6.24037"
                           xFract="0.56986768"
                           y3="0.60065"
                           yFract="0.0669603"
                           z3="5.71741"
                           zFract="0.25056373"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52871"
                           xFract="0.56831885"
                           y3="2.87119"
                           yFract="0.32007951"
                           z3="5.83672"
                           zFract="0.24867957"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.82101"
                           xFract="0.81880982"
                           y3="0.60991"
                           yFract="0.06799261"
                           z3="5.80929"
                           zFract="0.2474339"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08945"
                           xFract="0.81540068"
                           y3="2.87931"
                           yFract="0.32098472"
                           z3="5.99278"
                           zFract="0.24863513"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.45591"
                           xFract="0.65176518"
                           y3="1.24177"
                           yFract="0.13843219"
                           z3="7.91516"
                           zFract="0.34960854"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75493"
                           xFract="0.65160968"
                           y3="3.50581"
                           yFract="0.39082678"
                           z3="8.16736"
                           zFract="0.35397013"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01861"
                           xFract="0.89740885"
                           y3="1.2792"
                           yFract="0.14260488"
                           z3="8.00807"
                           zFract="0.346532"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30289"
                           xFract="0.89625777"
                           y3="3.53551"
                           yFract="0.39413773"
                           z3="8.10367"
                           zFract="0.34356541"/>
                     <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="8.8013"
                           xFract="0.56778366"
                           y3="5.09606"
                           yFract="0.56810743"
                           z3="6.08233"
                           zFract="0.25287213"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10895"
                           xFract="0.56959743"
                           y3="7.33966"
                           yFract="0.81822337"
                           z3="6.14717"
                           zFract="0.24840901"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39898"
                           xFract="0.81800091"
                           y3="5.11202"
                           yFract="0.56988665"
                           z3="6.15506"
                           zFract="0.24877903"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.68445"
                           xFract="0.81879017"
                           y3="7.33546"
                           yFract="0.81775515"
                           z3="6.31762"
                           zFract="0.24902104"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.97505"
                           xFract="0.64349583"
                           y3="5.77582"
                           yFract="0.6438869"
                           z3="8.1966"
                           zFract="0.34803695"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.28938"
                           xFract="0.64590923"
                           y3="8.02025"
                           yFract="0.89409536"
                           z3="8.36842"
                           zFract="0.34859723"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.59837"
                           xFract="0.89747488"
                           y3="5.76867"
                           yFract="0.64308982"
                           z3="8.3933"
                           zFract="0.34975359"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.89509"
                           xFract="0.89770011"
                           y3="8.02185"
                           yFract="0.89427373"
                           z3="8.43175"
                           zFract="0.34406174"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="3.13762"
                           xFract="0.18915792"
                           y3="2.0554"
                           yFract="0.22913545"
                           z3="9.58783"
                           zFract="0.43957587"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.41875"
                           xFract="0.47516095"
                           y3="4.35736"
                           yFract="0.48575735"
                           z3="10.00227"
                           zFract="0.44291877"/>
                     <atom elementType="Cl"
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                           x3="11.12766"
                           xFract="0.71810687"
                           y3="6.43861"
                           yFract="0.71777455"
                           z3="10.20791"
                           zFract="0.43843659"/>
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                           id="a68"
                           x3="5.91719"
                           xFract="0.20360788"
                           y3="6.63366"
                           yFract="0.73951868"
                           z3="8.87121"
                           zFract="0.39012085"/>
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                           id="a69"
                           x3="8.75376"
                           xFract="0.74163191"
                           y3="1.88266"
                           yFract="0.20987844"
                           z3="8.90299"
                           zFract="0.391369"/>
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                           id="a70"
                           x3="6.10489"
                           xFract="0.48479881"
                           y3="1.89673"
                           yFract="0.21144696"
                           z3="8.71437"
                           zFract="0.39009549"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" 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 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
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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"/>
                     <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="1.08416"
                           xFract="0.07001513"
                           y3="0.6264"
                           yFract="0.06983091"
                           z3="5.37798"
                           zFract="0.24939504"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37288"
                           xFract="0.0707004"
                           y3="2.85737"
                           yFract="0.31853886"
                           z3="5.5101"
                           zFract="0.24817986"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67729"
                           xFract="0.31988251"
                           y3="0.64074"
                           yFract="0.07142953"
                           z3="5.5217"
                           zFract="0.24866492"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95367"
                           xFract="0.31926055"
                           y3="2.87377"
                           yFract="0.32036713"
                           z3="5.71392"
                           zFract="0.2503156"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22105"
                           xFract="0.14423777"
                           y3="1.26882"
                           yFract="0.14144772"
                           z3="7.56005"
                           zFract="0.34792533"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52931"
                           xFract="0.14298244"
                           y3="3.56875"
                           yFract="0.39784331"
                           z3="7.76201"
                           zFract="0.34983152"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84074"
                           xFract="0.39759438"
                           y3="1.26656"
                           yFract="0.14119578"
                           z3="7.77722"
                           zFract="0.35060943"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12334"
                           xFract="0.39693728"
                           y3="3.51105"
                           yFract="0.39141093"
                           z3="7.96597"
                           zFract="0.35205941"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
                           x3="3.62843"
                           xFract="0.06781724"
                           y3="5.09486"
                           yFract="0.56797366"
                           z3="5.73988"
                           zFract="0.25165413"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93788"
                           xFract="0.06961953"
                           y3="7.3418"
                           yFract="0.81846194"
                           z3="5.78313"
                           zFract="0.24616228"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23671"
                           xFract="0.321111"
                           y3="5.07387"
                           yFract="0.5656337"
                           z3="5.86687"
                           zFract="0.25015049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52336"
                           xFract="0.32128132"
                           y3="7.31051"
                           yFract="0.81497374"
                           z3="5.98362"
                           zFract="0.24820713"/>
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                           id="a29"
                           x3="4.80614"
                           xFract="0.14268829"
                           y3="5.79666"
                           yFract="0.64621013"
                           z3="7.86833"
                           zFract="0.3474393"/>
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                           id="a30"
                           x3="6.09779"
                           xFract="0.14276163"
                           y3="8.04375"
                           yFract="0.89671514"
                           z3="8.01058"
                           zFract="0.34666637"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.37196"
                           xFract="0.38840199"
                           y3="5.83826"
                           yFract="0.65084769"
                           z3="8.1520"
                           zFract="0.35334104"/>
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                           id="a32"
                           x3="8.69618"
                           xFract="0.39454795"
                           y3="8.03269"
                           yFract="0.89548217"
                           z3="8.09769"
                           zFract="0.34329436"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
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                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           zFract="0.05000401"/>
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                           y3="1.51089"
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                     <atom elementType="Cu"
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                           xFract="0.4184343"
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                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06978015"
                           y3="0.62433"
                           yFract="0.06960014"
                           z3="5.38305"
                           zFract="0.24964799"/>
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                           y3="2.85666"
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                           zFract="0.2481923"/>
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                           y3="0.64097"
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                           z3="5.52321"
                           zFract="0.24873181"/>
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                           z3="7.55809"
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                           xFract="0.14271488"
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                           z3="7.75993"
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                           yFract="0.14123145"
                           z3="7.77285"
                           zFract="0.35038493"/>
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                           zFract="0.05000415"/>
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
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                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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"
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a25"
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                           xFract="0.06783168"
                           y3="5.0946"
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                           z3="5.74029"
                           zFract="0.2516739"/>
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                           id="a26"
                           x3="4.93904"
                           xFract="0.06977553"
                           y3="7.34101"
                           yFract="0.81837387"
                           z3="5.78277"
                           zFract="0.24614328"/>
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                           id="a27"
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                           xFract="0.32158468"
                           y3="5.07004"
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                           z3="5.86442"
                           zFract="0.25003358"/>
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                           id="a28"
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                           xFract="0.32148559"
                           y3="7.3104"
                           yFract="0.81496147"
                           z3="5.98324"
                           zFract="0.24818348"/>
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                           xFract="0.14245492"
                           y3="5.79524"
                           yFract="0.64605183"
                           z3="7.86159"
                           zFract="0.3471332"/>
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                           y3="8.04609"
                           yFract="0.896976"
                           z3="8.00694"
                           zFract="0.34649721"/>
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                           xFract="0.38826197"
                           y3="5.83495"
                           yFract="0.65047869"
                           z3="8.15039"
                           zFract="0.35328033"/>
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                           xFract="0.3944888"
                           y3="8.03379"
                           yFract="0.8956048"
                           z3="8.09546"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           z3="3.80624"
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                           y3="4.42622"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.99343285"
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                           xFract="0.56882754"
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                           z3="5.83023"
                           zFract="0.24836408"/>
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                           yFract="0.06839616"
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                           zFract="0.24740142"/>
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                           y3="2.88089"
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                           zFract="0.24865063"/>
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                           y3="1.24907"
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                     <bond atomRefs2="a46 a66" order="S"/>
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                     <bond atomRefs2="a47 a69" 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 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"/>
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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"/>
                     <bond atomRefs2="a62 a67" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.07844"
                           xFract="0.06964324"
                           y3="0.62314"
                           yFract="0.06946748"
                           z3="5.38598"
                           zFract="0.24979419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37498"
                           xFract="0.07096503"
                           y3="2.85626"
                           yFract="0.31841511"
                           z3="5.5106"
                           zFract="0.24819923"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67944"
                           xFract="0.32006979"
                           y3="0.64111"
                           yFract="0.07147077"
                           z3="5.52408"
                           zFract="0.24877032"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95476"
                           xFract="0.31936869"
                           y3="2.87372"
                           yFract="0.32036155"
                           z3="5.70975"
                           zFract="0.25011593"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21663"
                           xFract="0.14417535"
                           y3="1.26225"
                           yFract="0.1407153"
                           z3="7.55696"
                           zFract="0.34780336"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52601"
                           xFract="0.1425596"
                           y3="3.57062"
                           yFract="0.39805178"
                           z3="7.75873"
                           zFract="0.34968327"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85054"
                           xFract="0.39851393"
                           y3="1.26706"
                           yFract="0.14125152"
                           z3="7.77033"
                           zFract="0.35025546"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12069"
                           xFract="0.39652008"
                           y3="3.51395"
                           yFract="0.39173422"
                           z3="7.96104"
                           zFract="0.35182977"/>
                     <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="3.62843"
                           xFract="0.06784001"
                           y3="5.09445"
                           yFract="0.56792795"
                           z3="5.74053"
                           zFract="0.25168547"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93971"
                           xFract="0.06986529"
                           y3="7.34056"
                           yFract="0.8183237"
                           z3="5.78256"
                           zFract="0.2461322"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24097"
                           xFract="0.3218582"
                           y3="5.06783"
                           yFract="0.56496036"
                           z3="5.86301"
                           zFract="0.24996629"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52659"
                           xFract="0.32160298"
                           y3="7.31034"
                           yFract="0.81495478"
                           z3="5.98303"
                           zFract="0.24817027"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80104"
                           xFract="0.14231914"
                           y3="5.79443"
                           yFract="0.64596154"
                           z3="7.8577"
                           zFract="0.34695654"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0943"
                           xFract="0.14221936"
                           y3="8.04744"
                           yFract="0.8971265"
                           z3="8.00484"
                           zFract="0.34639964"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36668"
                           xFract="0.38818147"
                           y3="5.83304"
                           yFract="0.65026577"
                           z3="8.14946"
                           zFract="0.35324524"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.69621"
                           xFract="0.39445478"
                           y3="8.03442"
                           yFract="0.89567503"
                           z3="8.09418"
                           zFract="0.34312589"/>
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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="6.24136"
                           xFract="0.57004612"
                           y3="0.59916"
                           yFract="0.0667942"
                           z3="5.70629"
                           zFract="0.25003905"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53434"
                           xFract="0.56899635"
                           y3="2.86879"
                           yFract="0.31981196"
                           z3="5.82805"
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                           yFract="0.06856784"
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                           z3="5.73894"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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="H3Cl3Cu64">
                     <atomArray count="3 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.22">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0777"
                           xFract="0.06983382"
                           y3="0.61842"
                           yFract="0.0689413"
                           z3="5.38109"
                           zFract="0.24957364"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37647"
                           xFract="0.07128898"
                           y3="2.85302"
                           yFract="0.31805392"
                           z3="5.50843"
                           zFract="0.24809803"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67969"
                           xFract="0.32002399"
                           y3="0.64237"
                           yFract="0.07161124"
                           z3="5.52676"
                           zFract="0.24889385"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95421"
                           xFract="0.31937716"
                           y3="2.87261"
                           yFract="0.32023781"
                           z3="5.7068"
                           zFract="0.24998027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21752"
                           xFract="0.14462345"
                           y3="1.25573"
                           yFract="0.13998845"
                           z3="7.56048"
                           zFract="0.34797765"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52367"
                           xFract="0.14226733"
                           y3="3.57181"
                           yFract="0.39818444"
                           z3="7.75078"
                           zFract="0.34931319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85005"
                           xFract="0.39857318"
                           y3="1.26514"
                           yFract="0.14103748"
                           z3="7.75899"
                           zFract="0.3497254"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11948"
                           xFract="0.3960927"
                           y3="3.51954"
                           yFract="0.3923574"
                           z3="7.95269"
                           zFract="0.35143022"/>
                     <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="3.63041"
                           xFract="0.06815135"
                           y3="5.09229"
                           yFract="0.56768715"
                           z3="5.73791"
                           zFract="0.25155983"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93953"
                           xFract="0.06981623"
                           y3="7.34113"
                           yFract="0.81838724"
                           z3="5.78153"
                           zFract="0.2460832"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24302"
                           xFract="0.32227294"
                           y3="5.06393"
                           yFract="0.56452559"
                           z3="5.85713"
                           zFract="0.24968965"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52729"
                           xFract="0.32164288"
                           y3="7.31084"
                           yFract="0.81501052"
                           z3="5.9841"
                           zFract="0.24821787"/>
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                           id="a29"
                           x3="4.80039"
                           xFract="0.14198198"
                           y3="5.79937"
                           yFract="0.64651224"
                           z3="7.85514"
                           zFract="0.34682946"/>
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                           id="a30"
                           x3="6.09221"
                           xFract="0.14229776"
                           y3="8.04239"
                           yFract="0.89656353"
                           z3="8.00654"
                           zFract="0.34649426"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36134"
                           xFract="0.38784354"
                           y3="5.82983"
                           yFract="0.64990792"
                           z3="8.14853"
                           zFract="0.35322216"/>
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                           x3="8.69257"
                           xFract="0.39409626"
                           y3="8.03454"
                           yFract="0.89568841"
                           z3="8.09312"
                           zFract="0.34308621"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <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="6.24281"
                           xFract="0.57025626"
                           y3="0.5979"
                           yFract="0.06665374"
                           z3="5.70551"
                           zFract="0.2500002"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53665"
                           xFract="0.56932626"
                           y3="2.86687"
                           yFract="0.31959791"
                           z3="5.82764"
                           zFract="0.24823576"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80975"
                           xFract="0.81730656"
                           y3="0.61738"
                           yFract="0.06882536"
                           z3="5.80473"
                           zFract="0.24723891"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10395"
                           xFract="0.81667348"
                           y3="2.88163"
                           yFract="0.32124336"
                           z3="5.99307"
                           zFract="0.24860309"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.43822"
                           xFract="0.64922666"
                           y3="1.25669"
                           yFract="0.14009547"
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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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"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.07928"
                           xFract="0.0700865"
                           y3="0.61662"
                           yFract="0.06874064"
                           z3="5.37512"
                           zFract="0.24929061"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37438"
                           xFract="0.0713685"
                           y3="2.84795"
                           yFract="0.31748872"
                           z3="5.50538"
                           zFract="0.24796872"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67705"
                           xFract="0.31988153"
                           y3="0.64034"
                           yFract="0.07138494"
                           z3="5.52414"
                           zFract="0.24878133"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95419"
                           xFract="0.31948351"
                           y3="2.87066"
                           yFract="0.32002042"
                           z3="5.70488"
                           zFract="0.24989306"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21545"
                           xFract="0.14466047"
                           y3="1.25146"
                           yFract="0.13951243"
                           z3="7.56444"
                           zFract="0.34817746"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52689"
                           xFract="0.14255637"
                           y3="3.57221"
                           yFract="0.39822903"
                           z3="7.7411"
                           zFract="0.34884683"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.85041"
                           xFract="0.39811764"
                           y3="1.27397"
                           yFract="0.14202184"
                           z3="7.75769"
                           zFract="0.34964832"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11761"
                           xFract="0.39628677"
                           y3="3.51279"
                           yFract="0.39160491"
                           z3="7.94647"
                           zFract="0.35115362"/>
                     <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="3.63224"
                           xFract="0.06831325"
                           y3="5.09256"
                           yFract="0.56771725"
                           z3="5.73228"
                           zFract="0.25128865"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9366"
                           xFract="0.06939196"
                           y3="7.34367"
                           yFract="0.8186704"
                           z3="5.78138"
                           zFract="0.24608034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.24133"
                           xFract="0.32182359"
                           y3="5.06908"
                           yFract="0.56509971"
                           z3="5.85488"
                           zFract="0.24957984"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52521"
                           xFract="0.32160564"
                           y3="7.30789"
                           yFract="0.81468166"
                           z3="5.98496"
                           zFract="0.24826935"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80474"
                           xFract="0.14201098"
                           y3="5.80642"
                           yFract="0.64729818"
                           z3="7.86205"
                           zFract="0.34713094"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08947"
                           xFract="0.14235054"
                           y3="8.03667"
                           yFract="0.89592586"
                           z3="8.0138"
                           zFract="0.34685402"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36075"
                           xFract="0.3877393"
                           y3="5.83068"
                           yFract="0.65000268"
                           z3="8.14867"
                           zFract="0.35322904"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68732"
                           xFract="0.39393917"
                           y3="8.02823"
                           yFract="0.89498497"
                           z3="8.09651"
                           zFract="0.34327174"/>
                     <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="6.24363"
                           xFract="0.57039105"
                           y3="0.5969"
                           yFract="0.06654226"
                           z3="5.70778"
                           zFract="0.25010653"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53652"
                           xFract="0.56932758"
                           y3="2.86662"
                           yFract="0.31957004"
                           z3="5.83309"
                           zFract="0.24849351"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.81143"
                           xFract="0.81763389"
                           y3="0.61441"
                           yFract="0.06849427"
                           z3="5.80999"
                           zFract="0.24748703"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10333"
                           xFract="0.81698616"
                           y3="2.87492"
                           yFract="0.32049533"
                           z3="5.99309"
                           zFract="0.24861703"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42935"
                           xFract="0.64877074"
                           y3="1.24946"
                           yFract="0.13928947"
                           z3="7.9198"
                           zFract="0.34989111"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75499"
                           xFract="0.65258172"
                           y3="3.48841"
                           yFract="0.38888703"
                           z3="8.15376"
                           zFract="0.35335779"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.01086"
                           xFract="0.8977159"
                           y3="1.26018"
                           yFract="0.14048454"
                           z3="8.00294"
                           zFract="0.34634425"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30282"
                           xFract="0.89696846"
                           y3="3.52259"
                           yFract="0.39269741"
                           z3="8.10571"
                           zFract="0.34368337"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a63" order="S"/>
                     <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"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0817"
                           xFract="0.070542"
                           y3="0.61263"
                           yFract="0.06829583"
                           z3="5.3780"
                           zFract="0.24942608"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37104"
                           xFract="0.0711617"
                           y3="2.84586"
                           yFract="0.31725573"
                           z3="5.50567"
                           zFract="0.24799552"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6759"
                           xFract="0.32010577"
                           y3="0.6343"
                           yFract="0.0707116"
                           z3="5.52579"
                           zFract="0.24887253"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95447"
                           xFract="0.31956389"
                           y3="2.8697"
                           yFract="0.3199134"
                           z3="5.69981"
                           zFract="0.24965481"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21592"
                           xFract="0.14490693"
                           y3="1.24784"
                           yFract="0.13910888"
                           z3="7.56604"
                           zFract="0.34825759"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53069"
                           xFract="0.14277154"
                           y3="3.57495"
                           yFract="0.39853449"
                           z3="7.73333"
                           zFract="0.34846493"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84233"
                           xFract="0.39710891"
                           y3="1.27807"
                           yFract="0.14247891"
                           z3="7.75926"
                           zFract="0.34973881"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11571"
                           xFract="0.39637243"
                           y3="3.50794"
                           yFract="0.39106423"
                           z3="7.94158"
                           zFract="0.35093664"/>
                     <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="3.63405"
                           xFract="0.0683344"
                           y3="5.09533"
                           yFract="0.56802605"
                           z3="5.73214"
                           zFract="0.2512722"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93276"
                           xFract="0.06891082"
                           y3="7.34565"
                           yFract="0.81889113"
                           z3="5.78522"
                           zFract="0.24626917"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23841"
                           xFract="0.32125479"
                           y3="5.07424"
                           yFract="0.56567494"
                           z3="5.85904"
                           zFract="0.24977579"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.52168"
                           xFract="0.32139324"
                           y3="7.30557"
                           yFract="0.81442303"
                           z3="5.98565"
                           zFract="0.24831594"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79818"
                           xFract="0.14149014"
                           y3="5.80438"
                           yFract="0.64707076"
                           z3="7.86356"
                           zFract="0.34722447"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08588"
                           xFract="0.14179749"
                           y3="8.04038"
                           yFract="0.89633945"
                           z3="8.01709"
                           zFract="0.34701331"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36481"
                           xFract="0.38835722"
                           y3="5.82662"
                           yFract="0.64955007"
                           z3="8.14747"
                           zFract="0.35316753"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68614"
                           xFract="0.39388286"
                           y3="8.02719"
                           yFract="0.89486903"
                           z3="8.10083"
                           zFract="0.34348056"/>
                     <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="6.24245"
                           xFract="0.5703675"
                           y3="0.59527"
                           yFract="0.06636054"
                           z3="5.70692"
                           zFract="0.25007211"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53559"
                           xFract="0.5691505"
                           y3="2.86819"
                           yFract="0.31974507"
                           z3="5.83581"
                           zFract="0.24862182"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.8139"
                           xFract="0.81801037"
                           y3="0.61193"
                           yFract="0.0682178"
                           z3="5.81157"
                           zFract="0.24755854"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09898"
                           xFract="0.81690608"
                           y3="2.86879"
                           yFract="0.31981196"
                           z3="5.99322"
                           zFract="0.24864594"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.42227"
                           xFract="0.64823684"
                           y3="1.24675"
                           yFract="0.13898736"
                           z3="7.93032"
                           zFract="0.35041208"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75212"
                           xFract="0.65282851"
                           y3="3.47897"
                           yFract="0.38783466"
                           z3="8.14689"
                           zFract="0.35305792"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.0071"
                           xFract="0.89741242"
                           y3="1.2591"
                           yFract="0.14036414"
                           z3="8.00409"
                           zFract="0.34641112"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30033"
                           xFract="0.89701487"
                           y3="3.51742"
                           yFract="0.39212106"
                           z3="8.10869"
                           zFract="0.3438397"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                  <formula concise="H3Cl3Cu64">
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                           y3="0.63343"
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
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                     <bond atomRefs2="a41 a42" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <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"/>
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
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                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
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                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.08088"
                           xFract="0.07055769"
                           y3="0.61092"
                           yFract="0.0681052"
                           z3="5.3850"
                           zFract="0.24976135"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37095"
                           xFract="0.07109191"
                           y3="2.84696"
                           yFract="0.31737835"
                           z3="5.50839"
                           zFract="0.24812219"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67681"
                           xFract="0.32027759"
                           y3="0.63279"
                           yFract="0.07054326"
                           z3="5.53078"
                           zFract="0.2491077"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.95256"
                           xFract="0.31937482"
                           y3="2.86978"
                           yFract="0.31992232"
                           z3="5.69452"
                           zFract="0.24941077"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21998"
                           xFract="0.14515278"
                           y3="1.25048"
                           yFract="0.13940318"
                           z3="7.56892"
                           zFract="0.34837726"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52929"
                           xFract="0.14273228"
                           y3="3.57322"
                           yFract="0.39834163"
                           z3="7.73404"
                           zFract="0.34850534"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83256"
                           xFract="0.39653156"
                           y3="1.27146"
                           yFract="0.14174203"
                           z3="7.75829"
                           zFract="0.34973231"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11434"
                           xFract="0.39595679"
                           y3="3.51304"
                           yFract="0.39163278"
                           z3="7.9382"
                           zFract="0.35077271"/>
                     <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="3.63332"
                           xFract="0.06821663"
                           y3="5.09618"
                           yFract="0.56812081"
                           z3="5.73128"
                           zFract="0.25123233"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93165"
                           xFract="0.06883239"
                           y3="7.34513"
                           yFract="0.81883316"
                           z3="5.78859"
                           zFract="0.24643214"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23726"
                           xFract="0.32128967"
                           y3="5.07161"
                           yFract="0.56538175"
                           z3="5.86489"
                           zFract="0.25005932"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51932"
                           xFract="0.32115956"
                           y3="7.30567"
                           yFract="0.81443417"
                           z3="5.9873"
                           zFract="0.24840038"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79773"
                           xFract="0.14153105"
                           y3="5.80286"
                           yFract="0.64690131"
                           z3="7.86748"
                           zFract="0.34741314"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08269"
                           xFract="0.14195781"
                           y3="8.03194"
                           yFract="0.89539856"
                           z3="8.02232"
                           zFract="0.3472832"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36124"
                           xFract="0.38817372"
                           y3="5.82371"
                           yFract="0.64922566"
                           z3="8.14542"
                           zFract="0.35308603"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68726"
                           xFract="0.39374957"
                           y3="8.03154"
                           yFract="0.89535397"
                           z3="8.10412"
                           zFract="0.34362519"/>
                     <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="6.24203"
                           xFract="0.57034745"
                           y3="0.5949"
                           yFract="0.0663193"
                           z3="5.70633"
                           zFract="0.25004612"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53328"
                           xFract="0.56894664"
                           y3="2.86784"
                           yFract="0.31970605"
                           z3="5.83171"
                           zFract="0.24843576"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80878"
                           xFract="0.81743881"
                           y3="0.61331"
                           yFract="0.06837164"
                           z3="5.8090"
                           zFract="0.24744984"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09802"
                           xFract="0.8167994"
                           y3="2.86904"
                           yFract="0.31983983"
                           z3="5.99271"
                           zFract="0.24862425"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.41745"
                           xFract="0.6477637"
                           y3="1.24688"
                           yFract="0.13900186"
                           z3="7.94176"
                           zFract="0.35096516"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75256"
                           xFract="0.65306651"
                           y3="3.47545"
                           yFract="0.38744225"
                           z3="8.14473"
                           zFract="0.35296068"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00172"
                           xFract="0.89694567"
                           y3="1.25814"
                           yFract="0.14025712"
                           z3="8.00716"
                           zFract="0.346573"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30046"
                           xFract="0.89728343"
                           y3="3.51281"
                           yFract="0.39160714"
                           z3="8.1122"
                           zFract="0.34401251"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
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                           zFract="0.15000385"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
                     <bond atomRefs2="a37 a43" order="S"/>
                     <bond atomRefs2="a37 a38" order="S"/>
                     <bond atomRefs2="a37 a39" order="S"/>
                     <bond atomRefs2="a37 a42" order="S"/>
                     <bond atomRefs2="a38 a49" order="S"/>
                     <bond atomRefs2="a38 a44" order="S"/>
                     <bond atomRefs2="a38 a40" order="S"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
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                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07687"
                           xFract="0.0701212"
                           y3="0.6118"
                           yFract="0.0682033"
                           z3="5.39251"
                           zFract="0.25012554"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3723"
                           xFract="0.07117688"
                           y3="2.84778"
                           yFract="0.31746977"
                           z3="5.5095"
                           zFract="0.24816926"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67637"
                           xFract="0.32010233"
                           y3="0.63518"
                           yFract="0.0708097"
                           z3="5.53164"
                           zFract="0.24914553"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9483"
                           xFract="0.31900467"
                           y3="2.86903"
                           yFract="0.31983871"
                           z3="5.6938"
                           zFract="0.24939036"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21854"
                           xFract="0.14503691"
                           y3="1.25006"
                           yFract="0.13935636"
                           z3="7.57089"
                           zFract="0.348475"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52863"
                           xFract="0.14268237"
                           y3="3.57297"
                           yFract="0.39831376"
                           z3="7.73616"
                           zFract="0.34860762"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83476"
                           xFract="0.39696413"
                           y3="1.2675"
                           yFract="0.14130057"
                           z3="7.75586"
                           zFract="0.349618"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11188"
                           xFract="0.39562737"
                           y3="3.51469"
                           yFract="0.39181672"
                           z3="7.93456"
                           zFract="0.35060543"/>
                     <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="3.63026"
                           xFract="0.06792472"
                           y3="5.09611"
                           yFract="0.568113"
                           z3="5.73165"
                           zFract="0.25125873"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9307"
                           xFract="0.06881053"
                           y3="7.34387"
                           yFract="0.8186927"
                           z3="5.78947"
                           zFract="0.24647847"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23623"
                           xFract="0.32142445"
                           y3="5.06739"
                           yFract="0.56491131"
                           z3="5.86561"
                           zFract="0.25010329"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51915"
                           xFract="0.32109371"
                           y3="7.30656"
                           yFract="0.81453339"
                           z3="5.98945"
                           zFract="0.24850076"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7962"
                           xFract="0.14162471"
                           y3="5.79851"
                           yFract="0.64641637"
                           z3="7.87136"
                           zFract="0.34760776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08161"
                           xFract="0.14183731"
                           y3="8.03223"
                           yFract="0.89543089"
                           z3="8.02447"
                           zFract="0.34738721"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36095"
                           xFract="0.38834838"
                           y3="5.82006"
                           yFract="0.64881876"
                           z3="8.14482"
                           zFract="0.35306468"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68407"
                           xFract="0.39344787"
                           y3="8.03142"
                           yFract="0.89534059"
                           z3="8.10658"
                           zFract="0.34375058"/>
                     <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="6.24151"
                           xFract="0.57028886"
                           y3="0.59505"
                           yFract="0.06633602"
                           z3="5.70864"
                           zFract="0.25015629"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53005"
                           xFract="0.56883877"
                           y3="2.86416"
                           yFract="0.3192958"
                           z3="5.82809"
                           zFract="0.24828054"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80157"
                           xFract="0.81664635"
                           y3="0.61503"
                           yFract="0.06856338"
                           z3="5.81044"
                           zFract="0.24753566"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09988"
                           xFract="0.81693421"
                           y3="2.86985"
                           yFract="0.31993012"
                           z3="5.99345"
                           zFract="0.24865242"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40944"
                           xFract="0.64709493"
                           y3="1.24498"
                           yFract="0.13879004"
                           z3="7.94762"
                           zFract="0.35126775"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75171"
                           xFract="0.65277111"
                           y3="3.47929"
                           yFract="0.38787034"
                           z3="8.14568"
                           zFract="0.35300151"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00343"
                           xFract="0.89765517"
                           y3="1.24834"
                           yFract="0.13916462"
                           z3="8.00509"
                           zFract="0.34648683"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30095"
                           xFract="0.89746129"
                           y3="3.51046"
                           yFract="0.39134516"
                           z3="8.11446"
                           zFract="0.34412158"/>
                     <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="8.79785"
                           xFract="0.56792996"
                           y3="5.08742"
                           yFract="0.56714425"
                           z3="6.08165"
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                  <formula concise="H3Cl3Cu64">
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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="0.49343384"
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                           zFract="0.24820873"/>
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                           y3="0.63718"
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                           yFract="0.31976959"
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                     <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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07548"
                           xFract="0.06996962"
                           y3="0.61211"
                           yFract="0.06823786"
                           z3="5.39512"
                           zFract="0.2502521"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37276"
                           xFract="0.07120524"
                           y3="2.84807"
                           yFract="0.3175021"
                           z3="5.50989"
                           zFract="0.24818584"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67622"
                           xFract="0.32004119"
                           y3="0.63602"
                           yFract="0.07090334"
                           z3="5.53194"
                           zFract="0.2491587"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94682"
                           xFract="0.31887605"
                           y3="2.86877"
                           yFract="0.31980973"
                           z3="5.69354"
                           zFract="0.24938281"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21804"
                           xFract="0.14499635"
                           y3="1.24992"
                           yFract="0.13934075"
                           z3="7.57158"
                           zFract="0.34850921"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5284"
                           xFract="0.14266513"
                           y3="3.57288"
                           yFract="0.39830372"
                           z3="7.7369"
                           zFract="0.34864332"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83553"
                           xFract="0.39711464"
                           y3="1.26613"
                           yFract="0.14114784"
                           z3="7.75501"
                           zFract="0.34957799"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11103"
                           xFract="0.395513"
                           y3="3.51527"
                           yFract="0.39188138"
                           z3="7.9333"
                           zFract="0.35054751"/>
                     <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="3.6292"
                           xFract="0.06782337"
                           y3="5.09609"
                           yFract="0.56811078"
                           z3="5.73179"
                           zFract="0.25126842"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.93037"
                           xFract="0.06880307"
                           y3="7.34343"
                           yFract="0.81864365"
                           z3="5.78977"
                           zFract="0.2464943"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23587"
                           xFract="0.32147128"
                           y3="5.06592"
                           yFract="0.56474743"
                           z3="5.86586"
                           zFract="0.25011857"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5191"
                           xFract="0.32107166"
                           y3="7.30687"
                           yFract="0.81456795"
                           z3="5.99019"
                           zFract="0.24853527"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79567"
                           xFract="0.14165733"
                           y3="5.7970"
                           yFract="0.64624804"
                           z3="7.87271"
                           zFract="0.34767546"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08124"
                           xFract="0.14179599"
                           y3="8.03233"
                           yFract="0.89544204"
                           z3="8.02522"
                           zFract="0.34742347"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36085"
                           xFract="0.38840924"
                           y3="5.81879"
                           yFract="0.64867718"
                           z3="8.14461"
                           zFract="0.35305718"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68296"
                           xFract="0.39334335"
                           y3="8.03137"
                           yFract="0.89533502"
                           z3="8.10743"
                           zFract="0.34379395"/>
                     <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="6.24134"
                           xFract="0.57026965"
                           y3="0.5951"
                           yFract="0.06634159"
                           z3="5.70944"
                           zFract="0.25019441"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52892"
                           xFract="0.56880062"
                           y3="2.86288"
                           yFract="0.31915311"
                           z3="5.82683"
                           zFract="0.24822653"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79906"
                           xFract="0.8163704"
                           y3="0.61563"
                           yFract="0.06863027"
                           z3="5.81094"
                           zFract="0.24756548"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10052"
                           xFract="0.81698053"
                           y3="2.87013"
                           yFract="0.31996134"
                           z3="5.9937"
                           zFract="0.2486619"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40666"
                           xFract="0.64686285"
                           y3="1.24432"
                           yFract="0.13871647"
                           z3="7.94966"
                           zFract="0.35137306"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.75141"
                           xFract="0.65266825"
                           y3="3.48062"
                           yFract="0.3880186"
                           z3="8.14601"
                           zFract="0.35301572"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="10.00403"
                           xFract="0.89790253"
                           y3="1.24493"
                           yFract="0.13878447"
                           z3="8.00437"
                           zFract="0.34645685"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30112"
                           xFract="0.89752326"
                           y3="3.50964"
                           yFract="0.39125375"
                           z3="8.11525"
                           zFract="0.34415971"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
                     <atom elementType="Cu"
                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
                     <atom elementType="Cu"
                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
                     <atom elementType="Cu"
                           id="a56"
                           x3="15.39644"
                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
                     <atom elementType="Cu"
                           id="a57"
                           x3="8.79589"
                           xFract="0.56777159"
                           y3="5.08686"
                           yFract="0.56708182"
                           z3="6.08199"
                           zFract="0.25288707"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10216"
                           xFract="0.56996063"
                           y3="7.3213"
                           yFract="0.8161766"
                           z3="6.1489"
                           zFract="0.24854083"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39292"
                           xFract="0.81834693"
                           y3="5.09524"
                           yFract="0.56801602"
                           z3="6.15656"
                           zFract="0.24889526"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67541"
                           xFract="0.81812623"
                           y3="7.33168"
                           yFract="0.81733376"
                           z3="6.31964"
                           zFract="0.24914868"/>
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.3175099"
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                           y3="0.63643"
                           yFract="0.07094905"
                           z3="5.53182"
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                           yFract="0.31979189"
                           z3="5.69383"
                           zFract="0.24940062"/>
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                           yFract="0.39827585"
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                           y3="8.23857"
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                           z3="1.74864"
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                     <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 a42" order="S"/>
                     <bond atomRefs2="a41 a45" 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="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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0716"
                           xFract="0.06952348"
                           y3="0.61339"
                           yFract="0.06838056"
                           z3="5.39634"
                           zFract="0.25031868"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37313"
                           xFract="0.07122545"
                           y3="2.84835"
                           yFract="0.31753331"
                           z3="5.50995"
                           zFract="0.24818713"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.67371"
                           xFract="0.31970638"
                           y3="0.63768"
                           yFract="0.0710884"
                           z3="5.53147"
                           zFract="0.24914101"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94144"
                           xFract="0.31839153"
                           y3="2.86813"
                           yFract="0.31973838"
                           z3="5.69471"
                           zFract="0.24945457"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21753"
                           xFract="0.14503146"
                           y3="1.2484"
                           yFract="0.1391713"
                           z3="7.57565"
                           zFract="0.34870512"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52921"
                           xFract="0.14279952"
                           y3="3.57187"
                           yFract="0.39819113"
                           z3="7.73961"
                           zFract="0.34877045"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83781"
                           xFract="0.39741055"
                           y3="1.26477"
                           yFract="0.14099623"
                           z3="7.74914"
                           zFract="0.34929691"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10793"
                           xFract="0.39526387"
                           y3="3.51436"
                           yFract="0.39177993"
                           z3="7.92751"
                           zFract="0.35028498"/>
                     <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="3.62513"
                           xFract="0.06741606"
                           y3="5.09634"
                           yFract="0.56813865"
                           z3="5.73287"
                           zFract="0.25133067"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9288"
                           xFract="0.06872294"
                           y3="7.34214"
                           yFract="0.81849984"
                           z3="5.79016"
                           zFract="0.24651938"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23355"
                           xFract="0.32138418"
                           y3="5.06345"
                           yFract="0.56447208"
                           z3="5.86348"
                           zFract="0.25001718"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51862"
                           xFract="0.32096862"
                           y3="7.30789"
                           yFract="0.81468166"
                           z3="5.99119"
                           zFract="0.2485821"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79432"
                           xFract="0.14173341"
                           y3="5.79328"
                           yFract="0.64583333"
                           z3="7.87617"
                           zFract="0.34784871"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08085"
                           xFract="0.14182604"
                           y3="8.03111"
                           yFract="0.89530603"
                           z3="8.02744"
                           zFract="0.3475313"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36115"
                           xFract="0.38864981"
                           y3="5.81498"
                           yFract="0.64825244"
                           z3="8.14523"
                           zFract="0.35309191"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6787"
                           xFract="0.39306539"
                           y3="8.02896"
                           yFract="0.89506635"
                           z3="8.10918"
                           zFract="0.34389277"/>
                     <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="6.23902"
                           xFract="0.57014367"
                           y3="0.59333"
                           yFract="0.06614427"
                           z3="5.71057"
                           zFract="0.25025734"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52639"
                           xFract="0.56880872"
                           y3="2.85833"
                           yFract="0.31864588"
                           z3="5.82576"
                           zFract="0.24819098"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79361"
                           xFract="0.81584191"
                           y3="0.61566"
                           yFract="0.06863362"
                           z3="5.81518"
                           zFract="0.24778107"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10136"
                           xFract="0.81708227"
                           y3="2.86976"
                           yFract="0.31992009"
                           z3="5.99622"
                           zFract="0.24877891"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.40461"
                           xFract="0.64668412"
                           y3="1.24397"
                           yFract="0.13867745"
                           z3="7.95462"
                           zFract="0.35161342"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74896"
                           xFract="0.65244642"
                           y3="3.48035"
                           yFract="0.3879885"
                           z3="8.14854"
                           zFract="0.35314253"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.99669"
                           xFract="0.89752176"
                           y3="1.23901"
                           yFract="0.13812451"
                           z3="8.00547"
                           zFract="0.34653978"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30129"
                           xFract="0.89767686"
                           y3="3.50717"
                           yFract="0.39097839"
                           z3="8.11743"
                           zFract="0.34426613"/>
                     <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="8.78946"
                           xFract="0.5672661"
                           y3="5.08477"
                           yFract="0.56684882"
                           z3="6.08267"
                           zFract="0.25294118"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09903"
                           xFract="0.56982189"
                           y3="7.31835"
                           yFract="0.81584774"
                           z3="6.1488"
                           zFract="0.24855008"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.3885"
                           xFract="0.81803185"
                           y3="5.09322"
                           yFract="0.56779083"
                           z3="6.1549"
                           zFract="0.24883312"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67241"
                           xFract="0.81790176"
                           y3="7.3305"
                           yFract="0.81720222"
                           z3="6.32239"
                           zFract="0.24928896"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96633"
                           xFract="0.64405174"
                           y3="5.75063"
                           yFract="0.64107872"
                           z3="8.20183"
                           zFract="0.34835077"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2528"
                           xFract="0.64239934"
                           y3="8.01978"
                           yFract="0.89404297"
                           z3="8.36588"
                           zFract="0.34858381"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58905"
                           xFract="0.89668891"
                           y3="5.7666"
                           yFract="0.64285905"
                           z3="8.38066"
                           zFract="0.34918797"/>
                     <atom elementType="Cu"
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.35">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           y3="0.61532"
                           yFract="0.06859571"
                           z3="5.39817"
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                           yFract="0.31758013"
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                           zFract="0.24818959"/>
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                           y3="0.64017"
                           yFract="0.07136598"
                           z3="5.53077"
                           zFract="0.24911467"/>
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                           x3="4.93337"
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                           y3="2.86717"
                           yFract="0.31963136"
                           z3="5.69645"
                           zFract="0.2495615"/>
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                           xFract="0.1450846"
                           y3="1.24612"
                           yFract="0.13891713"
                           z3="7.58177"
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                           y3="3.57034"
                           yFract="0.39802057"
                           z3="7.74369"
                           zFract="0.34896188"/>
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                           y3="1.26274"
                           yFract="0.14076992"
                           z3="7.74033"
                           zFract="0.34887505"/>
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                           y3="3.51299"
                           yFract="0.3916272"
                           z3="7.91882"
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                           x3="5.1870"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           y3="8.23857"
                           yFract="0.91843362"
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                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05414"
                           xFract="0.0675142"
                           y3="0.61918"
                           yFract="0.06902602"
                           z3="5.40183"
                           zFract="0.25061824"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.37475"
                           xFract="0.07131208"
                           y3="2.84961"
                           yFract="0.31767377"
                           z3="5.51024"
                           zFract="0.24819403"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66244"
                           xFract="0.31820215"
                           y3="0.64515"
                           yFract="0.07192115"
                           z3="5.52936"
                           zFract="0.24906157"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91722"
                           xFract="0.3162108"
                           y3="2.86524"
                           yFract="0.3194162"
                           z3="5.69994"
                           zFract="0.24977587"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21524"
                           xFract="0.14518993"
                           y3="1.24156"
                           yFract="0.13840878"
                           z3="7.59399"
                           zFract="0.34958787"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53284"
                           xFract="0.14340474"
                           y3="3.56729"
                           yFract="0.39768055"
                           z3="7.75184"
                           zFract="0.34934426"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84807"
                           xFract="0.39874052"
                           y3="1.25868"
                           yFract="0.14031732"
                           z3="7.72272"
                           zFract="0.34803179"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09399"
                           xFract="0.39414405"
                           y3="3.51026"
                           yFract="0.39132286"
                           z3="7.90146"
                           zFract="0.3491038"/>
                     <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="3.60681"
                           xFract="0.06558186"
                           y3="5.09748"
                           yFract="0.56826573"
                           z3="5.73772"
                           zFract="0.2516103"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92171"
                           xFract="0.06836022"
                           y3="7.33633"
                           yFract="0.81785214"
                           z3="5.79189"
                           zFract="0.24663111"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22309"
                           xFract="0.32099057"
                           y3="5.05233"
                           yFract="0.56323242"
                           z3="5.85278"
                           zFract="0.24956143"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5165"
                           xFract="0.32050658"
                           y3="7.31252"
                           yFract="0.81519781"
                           z3="5.99567"
                           zFract="0.24879172"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78826"
                           xFract="0.14207666"
                           y3="5.77655"
                           yFract="0.64396828"
                           z3="7.8917"
                           zFract="0.34862637"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0791"
                           xFract="0.14195952"
                           y3="8.02566"
                           yFract="0.89469847"
                           z3="8.03744"
                           zFract="0.34801695"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36247"
                           xFract="0.38972976"
                           y3="5.79783"
                           yFract="0.64634057"
                           z3="8.1480"
                           zFract="0.35324735"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65951"
                           xFract="0.3918118"
                           y3="8.01813"
                           yFract="0.89385903"
                           z3="8.11703"
                           zFract="0.34433636"/>
                     <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="6.22861"
                           xFract="0.56957998"
                           y3="0.58536"
                           yFract="0.06525578"
                           z3="5.71567"
                           zFract="0.25054115"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51497"
                           xFract="0.56884098"
                           y3="2.83787"
                           yFract="0.316365"
                           z3="5.82097"
                           zFract="0.24803226"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.76907"
                           xFract="0.81346144"
                           y3="0.61581"
                           yFract="0.06865034"
                           z3="5.83424"
                           zFract="0.2487503"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10514"
                           xFract="0.81753874"
                           y3="2.86812"
                           yFract="0.31973726"
                           z3="6.00753"
                           zFract="0.249304"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39541"
                           xFract="0.64588366"
                           y3="1.24237"
                           yFract="0.13849908"
                           z3="7.9769"
                           zFract="0.35269313"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73793"
                           xFract="0.6514474"
                           y3="3.47914"
                           yFract="0.38785361"
                           z3="8.1599"
                           zFract="0.35371199"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96363"
                           xFract="0.89580704"
                           y3="1.21234"
                           yFract="0.13515134"
                           z3="8.0104"
                           zFract="0.34691216"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30205"
                           xFract="0.89836838"
                           y3="3.49604"
                           yFract="0.38973762"
                           z3="8.12725"
                           zFract="0.34474554"/>
                     <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="8.76056"
                           xFract="0.56499282"
                           y3="5.0754"
                           yFract="0.56580426"
                           z3="6.08575"
                           zFract="0.25318544"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08492"
                           xFract="0.56919485"
                           y3="7.30508"
                           yFract="0.8143684"
                           z3="6.14835"
                           zFract="0.24859174"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36862"
                           xFract="0.81661383"
                           y3="5.08415"
                           yFract="0.56677971"
                           z3="6.14747"
                           zFract="0.24855531"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6589"
                           xFract="0.8168918"
                           y3="7.32517"
                           yFract="0.81660803"
                           z3="6.33481"
                           zFract="0.24992245"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96749"
                           xFract="0.64515455"
                           y3="5.73279"
                           yFract="0.63908992"
                           z3="8.18616"
                           zFract="0.34763839"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23263"
                           xFract="0.64077614"
                           y3="8.0139"
                           yFract="0.89338747"
                           z3="8.38213"
                           zFract="0.34941801"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57805"
                           xFract="0.89628698"
                           y3="5.75469"
                           yFract="0.64153133"
                           z3="8.38529"
                           zFract="0.34945791"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84556"
                           xFract="0.89394853"
                           y3="8.00319"
                           yFract="0.89219352"
                           z3="8.43519"
                           zFract="0.34439801"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.57709"
                           xFract="0.11153931"
                           y3="2.47742"
                           yFract="0.27618213"
                           z3="9.61872"
                           zFract="0.44194492"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.8431"
                           xFract="0.50654811"
                           y3="4.53082"
                           yFract="0.50509462"
                           z3="10.08624"
                           zFract="0.44536376"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.15552"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="0.64206"
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                           z3="5.53023"
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                           yFract="0.31954998"
                           z3="5.69778"
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                           y3="1.24438"
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                           z3="7.58641"
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                           z3="7.73365"
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                           yFract="0.91843362"
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                           z3="1.74864"
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                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06057"
                           xFract="0.06826403"
                           y3="0.61687"
                           yFract="0.06876851"
                           z3="5.39927"
                           zFract="0.25048284"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3736"
                           xFract="0.07123257"
                           y3="2.84904"
                           yFract="0.31761023"
                           z3="5.51024"
                           zFract="0.2481983"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66608"
                           xFract="0.31873893"
                           y3="0.64182"
                           yFract="0.07154993"
                           z3="5.53041"
                           zFract="0.24910614"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.92607"
                           xFract="0.3170002"
                           y3="2.86643"
                           yFract="0.31954886"
                           z3="5.69756"
                           zFract="0.24963613"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21643"
                           xFract="0.14516058"
                           y3="1.24416"
                           yFract="0.13869863"
                           z3="7.58785"
                           zFract="0.3492906"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5315"
                           xFract="0.14322135"
                           y3="3.56826"
                           yFract="0.39778869"
                           z3="7.74774"
                           zFract="0.34915319"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84341"
                           xFract="0.39816456"
                           y3="1.26094"
                           yFract="0.14056926"
                           z3="7.73175"
                           zFract="0.34846722"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0991"
                           xFract="0.39455804"
                           y3="3.5117"
                           yFract="0.39148339"
                           z3="7.91037"
                           zFract="0.34950675"/>
                     <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="3.61358"
                           xFract="0.06625461"
                           y3="5.09715"
                           yFract="0.56822894"
                           z3="5.73598"
                           zFract="0.25150928"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92414"
                           xFract="0.06847073"
                           y3="7.33857"
                           yFract="0.81810186"
                           z3="5.79154"
                           zFract="0.24660385"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22662"
                           xFract="0.32108024"
                           y3="5.05686"
                           yFract="0.56373743"
                           z3="5.85667"
                           zFract="0.24972709"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51684"
                           xFract="0.32063885"
                           y3="7.31073"
                           yFract="0.81499826"
                           z3="5.9937"
                           zFract="0.24870084"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79062"
                           xFract="0.14194717"
                           y3="5.78299"
                           yFract="0.64468621"
                           z3="7.88573"
                           zFract="0.34832732"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07942"
                           xFract="0.14190716"
                           y3="8.02716"
                           yFract="0.89486569"
                           z3="8.03372"
                           zFract="0.34783813"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36173"
                           xFract="0.38933504"
                           y3="5.80365"
                           yFract="0.64698938"
                           z3="8.14722"
                           zFract="0.35320299"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66679"
                           xFract="0.39228173"
                           y3="8.02234"
                           yFract="0.89432836"
                           z3="8.11408"
                           zFract="0.34416923"/>
                     <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="6.2323"
                           xFract="0.56980395"
                           y3="0.58775"
                           yFract="0.06552222"
                           z3="5.71326"
                           zFract="0.25041289"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51929"
                           xFract="0.56882931"
                           y3="2.8456"
                           yFract="0.31722674"
                           z3="5.82316"
                           zFract="0.24811014"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77859"
                           xFract="0.81440778"
                           y3="0.61534"
                           yFract="0.06859794"
                           z3="5.82693"
                           zFract="0.24837895"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10325"
                           xFract="0.81733605"
                           y3="2.86848"
                           yFract="0.3197774"
                           z3="6.0036"
                           zFract="0.24912355"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39849"
                           xFract="0.64613141"
                           y3="1.24327"
                           yFract="0.13859941"
                           z3="7.96887"
                           zFract="0.35230413"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.74151"
                           xFract="0.65180068"
                           y3="3.47901"
                           yFract="0.38783912"
                           z3="8.15583"
                           zFract="0.35350998"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97563"
                           xFract="0.89639283"
                           y3="1.22268"
                           yFract="0.13630405"
                           z3="8.00885"
                           zFract="0.34678719"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30179"
                           xFract="0.89814612"
                           y3="3.49959"
                           yFract="0.39013337"
                           z3="8.12416"
                           zFract="0.34459466"/>
                     <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="8.77131"
                           xFract="0.56585593"
                           y3="5.07857"
                           yFract="0.56615765"
                           z3="6.08435"
                           zFract="0.25308312"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08992"
                           xFract="0.56938608"
                           y3="7.31034"
                           yFract="0.81495478"
                           z3="6.14869"
                           zFract="0.24858456"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37611"
                           xFract="0.81715403"
                           y3="5.08746"
                           yFract="0.56714871"
                           z3="6.1507"
                           zFract="0.24868047"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66375"
                           xFract="0.817264"
                           y3="7.32691"
                           yFract="0.816802"
                           z3="6.32974"
                           zFract="0.2496665"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96678"
                           xFract="0.6447133"
                           y3="5.7395"
                           yFract="0.63983795"
                           z3="8.19214"
                           zFract="0.34791118"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23998"
                           xFract="0.64138056"
                           y3="8.01581"
                           yFract="0.89360039"
                           z3="8.37633"
                           zFract="0.34912015"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.58196"
                           xFract="0.89641838"
                           y3="5.75913"
                           yFract="0.6420263"
                           z3="8.38362"
                           zFract="0.34936047"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.85178"
                           xFract="0.8943732"
                           y3="8.00637"
                           yFract="0.89254803"
                           z3="8.43345"
                           zFract="0.34429272"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.6651"
                           xFract="0.12350023"
                           y3="2.41523"
                           yFract="0.26924921"
                           z3="9.60787"
                           zFract="0.44128326"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.78215"
                           xFract="0.50239287"
                           y3="4.49955"
                           yFract="0.50160865"
                           z3="10.06842"
                           zFract="0.44475165"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.15492"
                           xFract="0.72114177"
                           y3="6.43141"
                           yFract="0.7169719"
                           z3="10.19462"
                           zFract="0.43774334"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.94415"
                           xFract="0.209141"
                           y3="6.58095"
                           yFract="0.73364258"
                           z3="8.88549"
                           zFract="0.39080439"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.7210"
                           xFract="0.74058036"
                           y3="1.84457"
                           yFract="0.20563218"
                           z3="8.90631"
                           zFract="0.39168368"/>
                     <atom elementType="H"
                           id="a70"
                           x3="6.00165"
                           xFract="0.47062767"
                           y3="1.97221"
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.39">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
                           z3="3.64797"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.06878746"
                           z3="5.3987"
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                           y3="2.84895"
                           yFract="0.3176002"
                           z3="5.51048"
                           zFract="0.24821256"/>
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                           x3="3.66404"
                           xFract="0.31856728"
                           y3="0.64136"
                           yFract="0.07149864"
                           z3="5.53076"
                           zFract="0.2491293"/>
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                           xFract="0.31677802"
                           y3="2.86641"
                           yFract="0.31954663"
                           z3="5.69713"
                           zFract="0.24962256"/>
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                           x3="2.21691"
                           xFract="0.14523086"
                           y3="1.24373"
                           yFract="0.13865069"
                           z3="7.59072"
                           zFract="0.34942525"/>
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                           xFract="0.14335583"
                           y3="3.56643"
                           yFract="0.39758468"
                           z3="7.74963"
                           zFract="0.34924438"/>
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                           xFract="0.39811458"
                           y3="1.26043"
                           yFract="0.14051241"
                           z3="7.72798"
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                           xFract="0.39446166"
                           y3="3.51119"
                           yFract="0.39142654"
                           z3="7.90667"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           y3="5.09744"
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                           z3="5.7365"
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                           yFract="0.81806618"
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                           yFract="0.56372405"
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                     <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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.05585"
                           xFract="0.06777945"
                           y3="0.61738"
                           yFract="0.06882536"
                           z3="5.39755"
                           zFract="0.25041451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3707"
                           xFract="0.07096779"
                           y3="2.84876"
                           yFract="0.31757902"
                           z3="5.51097"
                           zFract="0.24824155"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65997"
                           xFract="0.31822605"
                           y3="0.64042"
                           yFract="0.07139385"
                           z3="5.53147"
                           zFract="0.24917609"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91914"
                           xFract="0.31633365"
                           y3="2.86637"
                           yFract="0.31954218"
                           z3="5.69626"
                           zFract="0.24959493"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21788"
                           xFract="0.14537349"
                           y3="1.24285"
                           yFract="0.13855259"
                           z3="7.59646"
                           zFract="0.34969456"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5325"
                           xFract="0.14362343"
                           y3="3.56276"
                           yFract="0.39717555"
                           z3="7.75342"
                           zFract="0.3494273"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.84097"
                           xFract="0.39801311"
                           y3="1.25942"
                           yFract="0.14039981"
                           z3="7.72043"
                           zFract="0.34794306"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09521"
                           xFract="0.39426642"
                           y3="3.51018"
                           yFract="0.39131394"
                           z3="7.89926"
                           zFract="0.34899668"/>
                     <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="3.6088"
                           xFract="0.06574424"
                           y3="5.09802"
                           yFract="0.56832593"
                           z3="5.73755"
                           zFract="0.25159564"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92117"
                           xFract="0.06823694"
                           y3="7.33761"
                           yFract="0.81799484"
                           z3="5.79371"
                           zFract="0.24671634"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22188"
                           xFract="0.3206426"
                           y3="5.05649"
                           yFract="0.56369618"
                           z3="5.85348"
                           zFract="0.24959098"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51363"
                           xFract="0.32028746"
                           y3="7.31147"
                           yFract="0.81508076"
                           z3="5.99299"
                           zFract="0.24867539"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78975"
                           xFract="0.14202022"
                           y3="5.78016"
                           yFract="0.64437072"
                           z3="7.88843"
                           zFract="0.34846186"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0770"
                           xFract="0.14192479"
                           y3="8.02263"
                           yFract="0.89436069"
                           z3="8.03619"
                           zFract="0.34796913"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36059"
                           xFract="0.38964688"
                           y3="5.79605"
                           yFract="0.64614213"
                           z3="8.14939"
                           zFract="0.35332129"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66288"
                           xFract="0.39199429"
                           y3="8.02071"
                           yFract="0.89414664"
                           z3="8.11587"
                           zFract="0.34426763"/>
                     <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="6.22864"
                           xFract="0.56975114"
                           y3="0.58233"
                           yFract="0.064918"
                           z3="5.71146"
                           zFract="0.25034763"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51688"
                           xFract="0.56884125"
                           y3="2.84119"
                           yFract="0.31673512"
                           z3="5.82436"
                           zFract="0.24818104"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77485"
                           xFract="0.81418064"
                           y3="0.61292"
                           yFract="0.06832816"
                           z3="5.83033"
                           zFract="0.24855409"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10131"
                           xFract="0.8172568"
                           y3="2.86653"
                           yFract="0.31956001"
                           z3="6.00809"
                           zFract="0.24934411"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.39417"
                           xFract="0.64563607"
                           y3="1.24467"
                           yFract="0.13875548"
                           z3="7.97597"
                           zFract="0.35264902"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.73562"
                           xFract="0.65144012"
                           y3="3.47525"
                           yFract="0.38741996"
                           z3="8.15963"
                           zFract="0.35371243"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96564"
                           xFract="0.89565594"
                           y3="1.21856"
                           yFract="0.13584475"
                           z3="8.01175"
                           zFract="0.34695963"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.3021"
                           xFract="0.89852482"
                           y3="3.49331"
                           yFract="0.38943328"
                           z3="8.12993"
                           zFract="0.34487631"/>
                     <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="8.7641"
                           xFract="0.56539277"
                           y3="5.07436"
                           yFract="0.56568832"
                           z3="6.08357"
                           zFract="0.25307418"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08493"
                           xFract="0.56897924"
                           y3="7.30898"
                           yFract="0.81480317"
                           z3="6.14963"
                           zFract="0.24864555"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37172"
                           xFract="0.81687461"
                           y3="5.08485"
                           yFract="0.56685774"
                           z3="6.15164"
                           zFract="0.24874181"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65931"
                           xFract="0.81698863"
                           y3="7.32414"
                           yFract="0.8164932"
                           z3="6.33012"
                           zFract="0.24970185"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96544"
                           xFract="0.64480423"
                           y3="5.73553"
                           yFract="0.63939538"
                           z3="8.18915"
                           zFract="0.3477807"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2341"
                           xFract="0.64098543"
                           y3="8.01269"
                           yFract="0.89325258"
                           z3="8.38181"
                           zFract="0.3494007"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57817"
                           xFract="0.89621361"
                           y3="5.75622"
                           yFract="0.64170189"
                           z3="8.38512"
                           zFract="0.34944699"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.84661"
                           xFract="0.89413888"
                           y3="8.00159"
                           yFract="0.89201515"
                           z3="8.43575"
                           zFract="0.34442406"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.56624"
                           xFract="0.11025893"
                           y3="2.48159"
                           yFract="0.276647"
                           z3="9.61192"
                           zFract="0.44164865"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.84827"
                           xFract="0.50695902"
                           y3="4.53242"
                           yFract="0.50527299"
                           z3="10.08548"
                           zFract="0.44531033"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.15692"
                           xFract="0.72163996"
                           y3="6.42592"
                           yFract="0.71635987"
                           z3="10.19327"
                           zFract="0.43768308"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.95105"
                           xFract="0.21041161"
                           y3="6.57008"
                           yFract="0.73243079"
                           z3="8.8837"
                           zFract="0.39071823"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.71627"
                           xFract="0.73992211"
                           y3="1.84819"
                           yFract="0.20603574"
                           z3="8.90718"
                           zFract="0.39173231"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.98526"
                           xFract="0.46815929"
                           y3="1.98813"
                           yFract="0.22163621"
                           z3="8.73845"
                           zFract="0.3914234"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.41">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.04957"
                           xFract="0.06713463"
                           y3="0.61806"
                           yFract="0.06890117"
                           z3="5.39526"
                           zFract="0.25032352"/>
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                           xFract="0.07061521"
                           y3="2.84839"
                           yFract="0.31753777"
                           z3="5.51194"
                           zFract="0.24829904"/>
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                           x3="3.65182"
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                           y3="0.63855"
                           yFract="0.07118539"
                           z3="5.53287"
                           zFract="0.24926873"/>
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                           xFract="0.31544395"
                           y3="2.86629"
                           yFract="0.31953326"
                           z3="5.69453"
                           zFract="0.24954019"/>
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                           y3="1.24111"
                           yFract="0.13835862"
                           z3="7.60794"
                           zFract="0.35023318"/>
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                           xFract="0.14415863"
                           y3="3.55542"
                           yFract="0.39635729"
                           z3="7.7610"
                           zFract="0.34979315"/>
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                           x3="4.8377"
                           xFract="0.39780974"
                           y3="1.25739"
                           yFract="0.14017351"
                           z3="7.70534"
                           zFract="0.3472444"/>
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                           xFract="0.39387843"
                           y3="3.50815"
                           yFract="0.39108764"
                           z3="7.88445"
                           zFract="0.34831674"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           xFract="0.4184344"
                           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"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
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                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           y3="5.09917"
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                           z3="5.73965"
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                           y3="7.33633"
                           yFract="0.81785214"
                           z3="5.7966"
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                           xFract="0.32005904"
                           y3="5.05598"
                           yFract="0.56363932"
                           z3="5.84923"
                           zFract="0.24940971"/>
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                           y3="7.31246"
                           yFract="0.81519112"
                           z3="5.99205"
                           zFract="0.24864177"/>
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                           yFract="0.64394933"
                           z3="7.89203"
                           zFract="0.34864126"/>
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                           y3="8.0166"
                           yFract="0.89368846"
                           z3="8.03949"
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                           xFract="0.39006192"
                           y3="5.78593"
                           yFract="0.64501396"
                           z3="8.15228"
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                           y3="8.01854"
                           yFract="0.89390473"
                           z3="8.11825"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04834"
                           xFract="0.06709181"
                           y3="0.61669"
                           yFract="0.06874844"
                           z3="5.39501"
                           zFract="0.25031757"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36273"
                           xFract="0.0702629"
                           y3="2.84758"
                           yFract="0.31744747"
                           z3="5.51336"
                           zFract="0.24837921"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64747"
                           xFract="0.31730429"
                           y3="0.63526"
                           yFract="0.07081862"
                           z3="5.53442"
                           zFract="0.24935986"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90843"
                           xFract="0.31528116"
                           y3="2.86668"
                           yFract="0.31957673"
                           z3="5.69041"
                           zFract="0.2493495"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2207"
                           xFract="0.14576714"
                           y3="1.24067"
                           yFract="0.13830957"
                           z3="7.61217"
                           zFract="0.35043079"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53343"
                           xFract="0.14441469"
                           y3="3.55013"
                           yFract="0.39576756"
                           z3="7.76433"
                           zFract="0.34996012"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83387"
                           xFract="0.39742397"
                           y3="1.25767"
                           yFract="0.14020472"
                           z3="7.70203"
                           zFract="0.34709892"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08843"
                           xFract="0.39375042"
                           y3="3.50767"
                           yFract="0.39103413"
                           z3="7.87844"
                           zFract="0.34803879"/>
                     <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="3.6021"
                           xFract="0.06502495"
                           y3="5.09931"
                           yFract="0.56846974"
                           z3="5.74023"
                           zFract="0.25173918"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91541"
                           xFract="0.06771903"
                           y3="7.33691"
                           yFract="0.8179168"
                           z3="5.79839"
                           zFract="0.24695479"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21341"
                           xFract="0.31971557"
                           y3="5.05844"
                           yFract="0.56391356"
                           z3="5.84913"
                           zFract="0.24940706"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50612"
                           xFract="0.31956429"
                           y3="7.31142"
                           yFract="0.81507518"
                           z3="5.99063"
                           zFract="0.24858587"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78859"
                           xFract="0.14211411"
                           y3="5.77645"
                           yFract="0.64395713"
                           z3="7.89059"
                           zFract="0.34857324"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0715"
                           xFract="0.14182738"
                           y3="8.01481"
                           yFract="0.89348891"
                           z3="8.0391"
                           zFract="0.34813527"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35823"
                           xFract="0.39027893"
                           y3="5.78056"
                           yFract="0.64441531"
                           z3="8.15414"
                           zFract="0.35357793"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65768"
                           xFract="0.39155272"
                           y3="8.01961"
                           yFract="0.89402402"
                           z3="8.1185"
                           zFract="0.34440848"/>
                     <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="6.22362"
                           xFract="0.56984618"
                           y3="0.57188"
                           yFract="0.06375303"
                           z3="5.70623"
                           zFract="0.25013297"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51342"
                           xFract="0.56881387"
                           y3="2.83566"
                           yFract="0.31611863"
                           z3="5.82761"
                           zFract="0.2483535"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77135"
                           xFract="0.81416273"
                           y3="0.60715"
                           yFract="0.06768492"
                           z3="5.83306"
                           zFract="0.24870255"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09592"
                           xFract="0.81695902"
                           y3="2.86251"
                           yFract="0.31911186"
                           z3="6.01581"
                           zFract="0.24973037"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.38202"
                           xFract="0.64429778"
                           y3="1.24762"
                           yFract="0.13908435"
                           z3="7.98737"
                           zFract="0.35321665"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.72318"
                           xFract="0.65059024"
                           y3="3.4689"
                           yFract="0.38671206"
                           z3="8.16615"
                           zFract="0.35406634"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95338"
                           xFract="0.8947918"
                           y3="1.21278"
                           yFract="0.1352004"
                           z3="8.01624"
                           zFract="0.34721636"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30246"
                           xFract="0.89928485"
                           y3="3.48025"
                           yFract="0.38797736"
                           z3="8.14438"
                           zFract="0.3455784"/>
                     <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="8.75445"
                           xFract="0.56486367"
                           y3="5.06709"
                           yFract="0.56487786"
                           z3="6.08151"
                           zFract="0.25301704"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.07651"
                           xFract="0.56822142"
                           y3="7.30797"
                           yFract="0.81469058"
                           z3="6.15163"
                           zFract="0.24876583"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36598"
                           xFract="0.81657076"
                           y3="5.08033"
                           yFract="0.56635385"
                           z3="6.1558"
                           zFract="0.24896207"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65217"
                           xFract="0.81658332"
                           y3="7.31901"
                           yFract="0.81592131"
                           z3="6.32861"
                           zFract="0.24965983"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96029"
                           xFract="0.64464348"
                           y3="5.72946"
                           yFract="0.6387187"
                           z3="8.18661"
                           zFract="0.34768594"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22517"
                           xFract="0.64040264"
                           y3="8.00764"
                           yFract="0.8926896"
                           z3="8.39038"
                           zFract="0.34983898"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57273"
                           xFract="0.89592654"
                           y3="5.75192"
                           yFract="0.64122253"
                           z3="8.38716"
                           zFract="0.34956606"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83791"
                           xFract="0.89378546"
                           y3="7.99281"
                           yFract="0.89103636"
                           z3="8.43977"
                           zFract="0.34465337"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.38224"
                           xFract="0.08575839"
                           y3="2.6025"
                           yFract="0.29012602"
                           z3="9.60966"
                           zFract="0.44187109"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="7.97002"
                           xFract="0.51539495"
                           y3="4.59244"
                           yFract="0.51196401"
                           z3="10.11241"
                           zFract="0.44612852"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.16252"
                           xFract="0.72262609"
                           y3="6.41791"
                           yFract="0.71546692"
                           z3="10.1911"
                           zFract="0.43757799"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.96135"
                           xFract="0.21247067"
                           y3="6.55093"
                           yFract="0.73029596"
                           z3="8.8822"
                           zFract="0.39064977"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.70607"
                           xFract="0.73856352"
                           y3="1.8549"
                           yFract="0.20678376"
                           z3="8.91198"
                           zFract="0.39197685"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.95795"
                           xFract="0.46404169"
                           y3="2.01474"
                           yFract="0.22460269"
                           z3="8.74337"
                           zFract="0.39168974"/>
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                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
                     <bond atomRefs2="a4 a17" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a17" order="S"/>
                     <bond atomRefs2="a6 a21" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.43">
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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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                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           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"
                           id="a9"
                           x3="1.04467"
                           xFract="0.06696529"
                           y3="0.61258"
                           yFract="0.06829026"
                           z3="5.39425"
                           zFract="0.25029919"/>
                     <atom elementType="Cu"
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                           x3="2.35039"
                           xFract="0.06920445"
                           y3="2.84516"
                           yFract="0.31717769"
                           z3="5.51761"
                           zFract="0.24861924"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63441"
                           xFract="0.31658883"
                           y3="0.62541"
                           yFract="0.06972054"
                           z3="5.53907"
                           zFract="0.24963324"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90403"
                           xFract="0.31479086"
                           y3="2.86785"
                           yFract="0.31970717"
                           z3="5.67807"
                           zFract="0.24877841"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22336"
                           xFract="0.1460959"
                           y3="1.23938"
                           yFract="0.13816576"
                           z3="7.62487"
                           zFract="0.35102406"/>
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                           x3="3.53224"
                           xFract="0.14518149"
                           y3="3.53425"
                           yFract="0.39399726"
                           z3="7.7743"
                           zFract="0.35046015"/>
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                           id="a15"
                           x3="4.82238"
                           xFract="0.39626554"
                           y3="1.25853"
                           yFract="0.14030059"
                           z3="7.6921"
                           zFract="0.34666245"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08365"
                           xFract="0.39336833"
                           y3="3.50623"
                           yFract="0.3908736"
                           z3="7.8604"
                           zFract="0.3472044"/>
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                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06491187"
                           y3="5.09971"
                           yFract="0.56851433"
                           z3="5.74195"
                           zFract="0.25182232"/>
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                           id="a26"
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                           xFract="0.06710124"
                           y3="7.33867"
                           yFract="0.818113"
                           z3="5.80375"
                           zFract="0.2472201"/>
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                           x3="6.20697"
                           xFract="0.31868489"
                           y3="5.06579"
                           yFract="0.56473294"
                           z3="5.84885"
                           zFract="0.24940017"/>
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                           x3="7.49643"
                           xFract="0.31880253"
                           y3="7.30827"
                           yFract="0.81472402"
                           z3="5.98637"
                           zFract="0.24841824"/>
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                           x3="4.78857"
                           xFract="0.14209996"
                           y3="5.77667"
                           yFract="0.64398165"
                           z3="7.88624"
                           zFract="0.34836783"/>
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                           x3="6.06468"
                           xFract="0.14146633"
                           y3="8.00944"
                           yFract="0.89289027"
                           z3="8.03792"
                           zFract="0.34810828"/>
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                           x3="7.35571"
                           xFract="0.39092994"
                           y3="5.76445"
                           yFract="0.64261937"
                           z3="8.15971"
                           zFract="0.35387473"/>
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                           id="a32"
                           x3="8.6577"
                           xFract="0.39137584"
                           y3="8.02283"
                           yFract="0.89438298"
                           z3="8.11927"
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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"
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                     <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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <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="1.04347"
                           xFract="0.06692426"
                           y3="0.61123"
                           yFract="0.06813976"
                           z3="5.3940"
                           zFract="0.25029312"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34635"
                           xFract="0.06885779"
                           y3="2.84437"
                           yFract="0.31708962"
                           z3="5.51901"
                           zFract="0.24869823"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63013"
                           xFract="0.31635447"
                           y3="0.62218"
                           yFract="0.06936046"
                           z3="5.54059"
                           zFract="0.24972266"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90259"
                           xFract="0.31463056"
                           y3="2.86823"
                           yFract="0.31974953"
                           z3="5.67403"
                           zFract="0.24859145"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22423"
                           xFract="0.14620388"
                           y3="1.23895"
                           yFract="0.13811782"
                           z3="7.62903"
                           zFract="0.35121841"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53185"
                           xFract="0.14543255"
                           y3="3.52905"
                           yFract="0.39341757"
                           z3="7.77756"
                           zFract="0.35062367"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81862"
                           xFract="0.39588653"
                           y3="1.25881"
                           yFract="0.14033181"
                           z3="7.68885"
                           zFract="0.34651959"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.08208"
                           xFract="0.39324266"
                           y3="3.50576"
                           yFract="0.3908212"
                           z3="7.85449"
                           zFract="0.34693107"/>
                     <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="3.60085"
                           xFract="0.06487413"
                           y3="5.09985"
                           yFract="0.56852994"
                           z3="5.74252"
                           zFract="0.25184986"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90826"
                           xFract="0.06689793"
                           y3="7.33925"
                           yFract="0.81817766"
                           z3="5.80551"
                           zFract="0.24730722"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.20486"
                           xFract="0.3183471"
                           y3="5.0682"
                           yFract="0.56500161"
                           z3="5.84876"
                           zFract="0.24939799"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49326"
                           xFract="0.3185533"
                           y3="7.30724"
                           yFract="0.8146092"
                           z3="5.98497"
                           zFract="0.2483631"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78857"
                           xFract="0.14209608"
                           y3="5.77674"
                           yFract="0.64398946"
                           z3="7.88482"
                           zFract="0.34830076"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06245"
                           xFract="0.14134795"
                           y3="8.00769"
                           yFract="0.89269518"
                           z3="8.03753"
                           zFract="0.34809925"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35488"
                           xFract="0.39114291"
                           y3="5.75917"
                           yFract="0.64203076"
                           z3="8.16154"
                           zFract="0.35397222"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65771"
                           xFract="0.39131794"
                           y3="8.02389"
                           yFract="0.89450115"
                           z3="8.11952"
                           zFract="0.34444934"/>
                     <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="6.22313"
                           xFract="0.57051239"
                           y3="0.55903"
                           yFract="0.06232052"
                           z3="5.69492"
                           zFract="0.24962259"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5124"
                           xFract="0.56863864"
                           y3="2.83704"
                           yFract="0.31627247"
                           z3="5.83415"
                           zFract="0.24866249"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77724"
                           xFract="0.8152935"
                           y3="0.59704"
                           yFract="0.06655786"
                           z3="5.82591"
                           zFract="0.24836532"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08479"
                           xFract="0.81619911"
                           y3="2.85682"
                           yFract="0.31847754"
                           z3="6.02275"
                           zFract="0.25009921"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35662"
                           xFract="0.64160372"
                           y3="1.25192"
                           yFract="0.13956371"
                           z3="7.9951"
                           zFract="0.35364723"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.70486"
                           xFract="0.64911643"
                           y3="3.46355"
                           yFract="0.38611564"
                           z3="8.17195"
                           zFract="0.35440161"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9576"
                           xFract="0.89526358"
                           y3="1.21163"
                           yFract="0.13507219"
                           z3="8.0187"
                           zFract="0.34732209"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.30221"
                           xFract="0.90029801"
                           y3="3.46157"
                           yFract="0.38589491"
                           z3="8.17123"
                           zFract="0.34687628"/>
                     <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="8.75428"
                           xFract="0.56521263"
                           y3="5.06051"
                           yFract="0.56414433"
                           z3="6.07744"
                           zFract="0.25283662"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.06954"
                           xFract="0.56737274"
                           y3="7.31112"
                           yFract="0.81504174"
                           z3="6.15461"
                           zFract="0.24892119"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36643"
                           xFract="0.81684194"
                           y3="5.07623"
                           yFract="0.56589679"
                           z3="6.16744"
                           zFract="0.24951644"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.64729"
                           xFract="0.81643035"
                           y3="7.31327"
                           yFract="0.81528142"
                           z3="6.32061"
                           zFract="0.2493063"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.94695"
                           xFract="0.64352335"
                           y3="5.72641"
                           yFract="0.63837868"
                           z3="8.19235"
                           zFract="0.34800017"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22086"
                           xFract="0.6401826"
                           y3="8.0041"
                           yFract="0.89229497"
                           z3="8.39542"
                           zFract="0.35009496"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57122"
                           xFract="0.89587498"
                           y3="5.75022"
                           yFract="0.64103302"
                           z3="8.3873"
                           zFract="0.34957985"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8307"
                           xFract="0.89361994"
                           y3="7.98324"
                           yFract="0.8899695"
                           z3="8.4436"
                           zFract="0.34487074"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.17434"
                           xFract="0.05848944"
                           y3="2.73166"
                           yFract="0.30452474"
                           z3="9.57918"
                           zFract="0.44081816"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.1038"
                           xFract="0.52474331"
                           y3="4.65697"
                           yFract="0.51915779"
                           z3="10.12913"
                           zFract="0.44642307"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.17425"
                           xFract="0.72391212"
                           y3="6.41517"
                           yFract="0.71516147"
                           z3="10.18967"
                           zFract="0.43748129"/>
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                           id="a68"
                           x3="5.96569"
                           xFract="0.21391974"
                           y3="6.53239"
                           yFract="0.72822912"
                           z3="8.88572"
                           zFract="0.39083418"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69062"
                           xFract="0.73665191"
                           y3="1.86243"
                           yFract="0.20762321"
                           z3="8.9264"
                           zFract="0.39268875"/>
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                           id="a70"
                           x3="5.93621"
                           xFract="0.46075018"
                           y3="2.03617"
                           yFract="0.2269917"
                           z3="8.75471"
                           zFract="0.39225136"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.45">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <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="1.04418"
                           xFract="0.06712061"
                           y3="0.60893"
                           yFract="0.06788336"
                           z3="5.39589"
                           zFract="0.25038403"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34276"
                           xFract="0.0685924"
                           y3="2.8429"
                           yFract="0.31692575"
                           z3="5.52156"
                           zFract="0.24883127"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62804"
                           xFract="0.3161791"
                           y3="0.6217"
                           yFract="0.06930695"
                           z3="5.54009"
                           zFract="0.24970591"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90194"
                           xFract="0.31468213"
                           y3="2.86617"
                           yFract="0.31951988"
                           z3="5.66949"
                           zFract="0.2483827"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22342"
                           xFract="0.14641545"
                           y3="1.23373"
                           yFract="0.1375359"
                           z3="7.62592"
                           zFract="0.35108283"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53318"
                           xFract="0.14567995"
                           y3="3.52691"
                           yFract="0.393179"
                           z3="7.77457"
                           zFract="0.35048243"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81767"
                           xFract="0.39564532"
                           y3="1.2615"
                           yFract="0.14063169"
                           z3="7.69368"
                           zFract="0.34674557"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07722"
                           xFract="0.39283895"
                           y3="3.50457"
                           yFract="0.39068854"
                           z3="7.85165"
                           zFract="0.34681317"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           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"/>
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                           id="a25"
                           x3="3.60309"
                           xFract="0.06527336"
                           y3="5.09656"
                           yFract="0.56816317"
                           z3="5.74219"
                           zFract="0.25183333"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90661"
                           xFract="0.06667458"
                           y3="7.3404"
                           yFract="0.81830586"
                           z3="5.80376"
                           zFract="0.24722755"/>
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                           id="a27"
                           x3="6.2076"
                           xFract="0.31845814"
                           y3="5.07097"
                           yFract="0.5653104"
                           z3="5.84964"
                           zFract="0.24942695"/>
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                           id="a28"
                           x3="7.49324"
                           xFract="0.31874628"
                           y3="7.30373"
                           yFract="0.8142179"
                           z3="5.98588"
                           zFract="0.24841192"/>
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                           id="a29"
                           x3="4.78825"
                           xFract="0.14213511"
                           y3="5.77548"
                           yFract="0.64384899"
                           z3="7.88236"
                           zFract="0.3481878"/>
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                           id="a30"
                           x3="6.06356"
                           xFract="0.141523"
                           y3="8.00647"
                           yFract="0.89255917"
                           z3="8.03714"
                           zFract="0.3480797"/>
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                           id="a31"
                           x3="7.35337"
                           xFract="0.39104415"
                           y3="5.75832"
                           yFract="0.641936"
                           z3="8.16183"
                           zFract="0.35399167"/>
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                           id="a32"
                           x3="8.65622"
                           xFract="0.39115725"
                           y3="8.02419"
                           yFract="0.89453459"
                           z3="8.12003"
                           zFract="0.34447718"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <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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                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           z3="3.96452"
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                           zFract="0.24960855"/>
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </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="1.04633"
                           xFract="0.0677116"
                           y3="0.60203"
                           yFract="0.06711415"
                           z3="5.40157"
                           zFract="0.25065716"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33197"
                           xFract="0.06779483"
                           y3="2.83848"
                           yFract="0.31643301"
                           z3="5.52921"
                           zFract="0.24923048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62178"
                           xFract="0.31565505"
                           y3="0.62024"
                           yFract="0.06914419"
                           z3="5.53858"
                           zFract="0.24965522"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89999"
                           xFract="0.31483792"
                           y3="2.85997"
                           yFract="0.3188287"
                           z3="5.65587"
                           zFract="0.24775651"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22101"
                           xFract="0.14705266"
                           y3="1.21806"
                           yFract="0.13578901"
                           z3="7.61659"
                           zFract="0.35067605"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53716"
                           xFract="0.14642008"
                           y3="3.52051"
                           yFract="0.39246553"
                           z3="7.76558"
                           zFract="0.35005776"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81484"
                           xFract="0.39492529"
                           y3="1.26954"
                           yFract="0.14152799"
                           z3="7.70817"
                           zFract="0.34742351"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06261"
                           xFract="0.39162604"
                           y3="3.50098"
                           yFract="0.39028833"
                           z3="7.84312"
                           zFract="0.34645914"/>
                     <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="3.60978"
                           xFract="0.06646758"
                           y3="5.0867"
                           yFract="0.56706398"
                           z3="5.7412"
                           zFract="0.25178382"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90163"
                           xFract="0.06600216"
                           y3="7.34384"
                           yFract="0.81868936"
                           z3="5.79851"
                           zFract="0.24698864"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21582"
                           xFract="0.31879237"
                           y3="5.07926"
                           yFract="0.56623457"
                           z3="5.85227"
                           zFract="0.24951339"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49317"
                           xFract="0.3193237"
                           y3="7.29321"
                           yFract="0.81304514"
                           z3="5.98859"
                           zFract="0.24855747"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78729"
                           xFract="0.14225056"
                           y3="5.77173"
                           yFract="0.64343094"
                           z3="7.87498"
                           zFract="0.34784887"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06692"
                           xFract="0.14205159"
                           y3="8.0028"
                           yFract="0.89215004"
                           z3="8.03595"
                           zFract="0.34802002"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34884"
                           xFract="0.39074787"
                           y3="5.75577"
                           yFract="0.64165173"
                           z3="8.1627"
                           zFract="0.35405003"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65176"
                           xFract="0.3906756"
                           y3="8.0251"
                           yFract="0.89463604"
                           z3="8.12159"
                           zFract="0.34456208"/>
                     <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="6.23328"
                           xFract="0.57104151"
                           y3="0.56717"
                           yFract="0.06322796"
                           z3="5.69462"
                           zFract="0.24956556"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.51537"
                           xFract="0.56865919"
                           y3="2.84184"
                           yFract="0.31680758"
                           z3="5.8313"
                           zFract="0.24851153"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.7854"
                           xFract="0.81609117"
                           y3="0.59688"
                           yFract="0.06654003"
                           z3="5.82188"
                           zFract="0.24815202"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.08568"
                           xFract="0.81614465"
                           y3="2.85935"
                           yFract="0.31875959"
                           z3="6.02745"
                           zFract="0.25031402"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3499"
                           xFract="0.64087695"
                           y3="1.25331"
                           yFract="0.13971867"
                           z3="7.98913"
                           zFract="0.35338282"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68844"
                           xFract="0.6478846"
                           y3="3.45715"
                           yFract="0.38540217"
                           z3="8.16913"
                           zFract="0.35432671"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9485"
                           xFract="0.89405297"
                           y3="1.21759"
                           yFract="0.13573661"
                           z3="8.02446"
                           zFract="0.34760998"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27791"
                           xFract="0.89795794"
                           y3="3.46141"
                           yFract="0.38587708"
                           z3="8.20573"
                           zFract="0.34857333"/>
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                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
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                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
                           id="a52"
                           x3="14.23408"
                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
                     <atom elementType="Cu"
                           id="a53"
                           x3="11.52189"
                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.1228"
                           zFract="0.15000418"/>
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                           id="a54"
                           x3="12.81018"
                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           id="a55"
                           x3="14.10815"
                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           id="a56"
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                           xFract="0.99343304"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.43935"
                           zFract="0.150004"/>
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                           id="a57"
                           x3="8.77338"
                           xFract="0.56639477"
                           y3="5.07247"
                           yFract="0.56547762"
                           z3="6.07954"
                           zFract="0.25286054"/>
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                           x3="10.07094"
                           xFract="0.56794788"
                           y3="7.3032"
                           yFract="0.81415882"
                           z3="6.15595"
                           zFract="0.24899355"/>
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                           xFract="0.81749408"
                           y3="5.06802"
                           yFract="0.56498154"
                           z3="6.18872"
                           zFract="0.25052763"/>
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                           xFract="0.81712442"
                           y3="7.31085"
                           yFract="0.81501164"
                           z3="6.3157"
                           zFract="0.24906213"/>
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                           xFract="0.64118491"
                           y3="5.72965"
                           yFract="0.63873988"
                           z3="8.21721"
                           zFract="0.34923133"/>
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                           xFract="0.64068632"
                           y3="8.01127"
                           yFract="0.89309428"
                           z3="8.38274"
                           zFract="0.34945821"/>
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                           xFract="0.89701124"
                           y3="5.75056"
                           yFract="0.64107092"
                           z3="8.3801"
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                           xFract="0.040413"
                           y3="2.80265"
                           yFract="0.31243869"
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                           xFract="0.53041709"
                           y3="4.69738"
                           yFract="0.52366269"
                           z3="10.1055"
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                           xFract="0.7259342"
                           y3="6.44567"
                           yFract="0.7185616"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <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"/>
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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="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.47">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.04554"
                           xFract="0.06749419"
                           y3="0.60457"
                           yFract="0.0673973"
                           z3="5.39948"
                           zFract="0.25055665"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33594"
                           xFract="0.06808808"
                           y3="2.84011"
                           yFract="0.31661472"
                           z3="5.52639"
                           zFract="0.24908335"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.62409"
                           xFract="0.31584836"
                           y3="0.62078"
                           yFract="0.06920439"
                           z3="5.53914"
                           zFract="0.24967406"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90071"
                           xFract="0.31478036"
                           y3="2.86226"
                           yFract="0.31908399"
                           z3="5.66089"
                           zFract="0.2479873"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2219"
                           xFract="0.14681828"
                           y3="1.22383"
                           yFract="0.13643225"
                           z3="7.62003"
                           zFract="0.35082604"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53569"
                           xFract="0.14614693"
                           y3="3.52287"
                           yFract="0.39272862"
                           z3="7.76889"
                           zFract="0.35021412"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81588"
                           xFract="0.39519019"
                           y3="1.26658"
                           yFract="0.14119801"
                           z3="7.70284"
                           zFract="0.34717414"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06799"
                           xFract="0.3920728"
                           y3="3.5023"
                           yFract="0.39043548"
                           z3="7.84626"
                           zFract="0.34658946"/>
                     <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="3.60732"
                           xFract="0.06602821"
                           y3="5.09033"
                           yFract="0.56746865"
                           z3="5.74157"
                           zFract="0.2518023"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90346"
                           xFract="0.06624958"
                           y3="7.34257"
                           yFract="0.81854778"
                           z3="5.80044"
                           zFract="0.24707648"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21279"
                           xFract="0.31866885"
                           y3="5.07621"
                           yFract="0.56589456"
                           z3="5.8513"
                           zFract="0.24948149"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.4932"
                           xFract="0.31911114"
                           y3="7.29709"
                           yFract="0.81347768"
                           z3="5.98759"
                           zFract="0.24850375"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78765"
                           xFract="0.14220872"
                           y3="5.77311"
                           yFract="0.64358479"
                           z3="7.8777"
                           zFract="0.34797378"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06568"
                           xFract="0.14185676"
                           y3="8.00415"
                           yFract="0.89230054"
                           z3="8.03639"
                           zFract="0.34804209"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35051"
                           xFract="0.3908571"
                           y3="5.75671"
                           yFract="0.64175652"
                           z3="8.16238"
                           zFract="0.35402855"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6534"
                           xFract="0.39085245"
                           y3="8.02477"
                           yFract="0.89459925"
                           z3="8.12102"
                           zFract="0.34453103"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <atom elementType="Cu"
                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a41"
                           x3="6.23047"
                           xFract="0.57089483"
                           y3="0.56492"
                           yFract="0.06297713"
                           z3="5.69471"
                           zFract="0.24958167"/>
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                           yFract="0.31666042"
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                           zFract="0.24855335"/>
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                           zFract="0.24821082"/>
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                           y3="1.51089"
                           yFract="0.16843362"
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                           zFract="0.05000384"/>
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                           xFract="0.16843372"
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                           yFract="0.41843362"
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                           z3="3.64797"
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                           z3="3.80624"
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                           z3="1.90692"
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                           zFract="0.15000404"/>
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                           z3="3.96452"
                           zFract="0.15000403"/>
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                           yFract="0.99343384"
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                           zFract="0.1500042"/>
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                           yFract="0.56724235"
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                           z3="5.7991"
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                     <bond atomRefs2="a49 a50" order="S"/>
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                     <bond atomRefs2="a49 a51" order="S"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="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"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.49">
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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="1.04166"
                           xFract="0.06733126"
                           y3="0.60075"
                           yFract="0.06697145"
                           z3="5.3991"
                           zFract="0.25055631"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33357"
                           xFract="0.06789841"
                           y3="2.8394"
                           yFract="0.31653557"
                           z3="5.53063"
                           zFract="0.24929128"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6432"
                           xFract="0.31751736"
                           y3="0.62399"
                           yFract="0.06956224"
                           z3="5.53832"
                           zFract="0.24957489"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90431"
                           xFract="0.31562979"
                           y3="2.85323"
                           yFract="0.31807733"
                           z3="5.66527"
                           zFract="0.24819851"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21665"
                           xFract="0.14688943"
                           y3="1.21341"
                           yFract="0.13527063"
                           z3="7.59159"
                           zFract="0.34951766"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53155"
                           xFract="0.14546908"
                           y3="3.52787"
                           yFract="0.39328602"
                           z3="7.73904"
                           zFract="0.3488103"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80982"
                           xFract="0.3950903"
                           y3="1.25783"
                           yFract="0.14022256"
                           z3="7.71148"
                           zFract="0.34761362"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05873"
                           xFract="0.3913204"
                           y3="3.49973"
                           yFract="0.39014898"
                           z3="7.84891"
                           zFract="0.34674542"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
                     <atom elementType="Cu"
                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
                     <atom elementType="Cu"
                           id="a25"
                           x3="3.6147"
                           xFract="0.06711754"
                           y3="5.08356"
                           yFract="0.56671393"
                           z3="5.72918"
                           zFract="0.25120812"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90664"
                           xFract="0.06678965"
                           y3="7.33838"
                           yFract="0.81808068"
                           z3="5.79595"
                           zFract="0.2468626"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22677"
                           xFract="0.3206044"
                           y3="5.06569"
                           yFract="0.56472179"
                           z3="5.84967"
                           zFract="0.24938186"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50488"
                           xFract="0.32023074"
                           y3="7.29726"
                           yFract="0.81349663"
                           z3="5.99054"
                           zFract="0.24860886"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.79078"
                           xFract="0.14223029"
                           y3="5.77817"
                           yFract="0.64414887"
                           z3="7.8779"
                           zFract="0.34796572"/>
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                           id="a30"
                           x3="6.0615"
                           xFract="0.14192916"
                           y3="7.99557"
                           yFract="0.89134404"
                           z3="8.04044"
                           zFract="0.34825944"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.33168"
                           xFract="0.38811675"
                           y3="5.77328"
                           yFract="0.64360374"
                           z3="8.15242"
                           zFract="0.3535856"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6586"
                           xFract="0.39144451"
                           y3="8.02316"
                           yFract="0.89441977"
                           z3="8.12062"
                           zFract="0.34449985"/>
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                           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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.22946"
                           xFract="0.57006475"
                           y3="0.57811"
                           yFract="0.06444755"
                           z3="5.70413"
                           zFract="0.2500067"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52051"
                           xFract="0.56872457"
                           y3="2.84961"
                           yFract="0.31767377"
                           z3="5.82738"
                           zFract="0.2482989"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78427"
                           xFract="0.81517063"
                           y3="0.61149"
                           yFract="0.06816874"
                           z3="5.82427"
                           zFract="0.24824357"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
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                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a61 a63" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.51">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04243"
                           xFract="0.06776942"
                           y3="0.5942"
                           yFract="0.06624126"
                           z3="5.39146"
                           zFract="0.25020481"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33584"
                           xFract="0.06830331"
                           y3="2.83606"
                           yFract="0.31616322"
                           z3="5.52503"
                           zFract="0.24902627"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65153"
                           xFract="0.31844197"
                           y3="0.62184"
                           yFract="0.06932256"
                           z3="5.53307"
                           zFract="0.24930691"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91094"
                           xFract="0.31639229"
                           y3="2.85104"
                           yFract="0.31783319"
                           z3="5.66509"
                           zFract="0.24817455"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20571"
                           xFract="0.14527216"
                           y3="1.22349"
                           yFract="0.13639434"
                           z3="7.57505"
                           zFract="0.34875254"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50854"
                           xFract="0.14330813"
                           y3="3.52673"
                           yFract="0.39315893"
                           z3="7.72568"
                           zFract="0.34824869"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8099"
                           xFract="0.39501529"
                           y3="1.25932"
                           yFract="0.14038866"
                           z3="7.72658"
                           zFract="0.34832285"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05419"
                           xFract="0.39135022"
                           y3="3.49129"
                           yFract="0.38920809"
                           z3="7.8566"
                           zFract="0.34713519"/>
                     <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"/>
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                           id="a25"
                           x3="3.62266"
                           xFract="0.06771595"
                           y3="5.08664"
                           yFract="0.56705729"
                           z3="5.71931"
                           zFract="0.25071465"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91384"
                           xFract="0.06773386"
                           y3="7.33391"
                           yFract="0.81758236"
                           z3="5.7935"
                           zFract="0.24673377"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23359"
                           xFract="0.32150688"
                           y3="5.06131"
                           yFract="0.56423351"
                           z3="5.8493"
                           zFract="0.24935205"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51243"
                           xFract="0.32068068"
                           y3="7.3023"
                           yFract="0.81405849"
                           z3="5.98909"
                           zFract="0.24851029"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78079"
                           xFract="0.14146453"
                           y3="5.77457"
                           yFract="0.64374755"
                           z3="7.86883"
                           zFract="0.34757292"/>
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                           id="a30"
                           x3="6.05934"
                           xFract="0.14123835"
                           y3="8.00425"
                           yFract="0.89231169"
                           z3="8.03742"
                           zFract="0.34810878"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32835"
                           xFract="0.38750721"
                           y3="5.77846"
                           yFract="0.6441812"
                           z3="8.14417"
                           zFract="0.35319757"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6603"
                           xFract="0.39169436"
                           y3="8.02162"
                           yFract="0.89424809"
                           z3="8.11941"
                           zFract="0.34444047"/>
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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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                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.23682"
                           xFract="0.57043635"
                           y3="0.58423"
                           yFract="0.06512981"
                           z3="5.70317"
                           zFract="0.24992998"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52665"
                           xFract="0.56894936"
                           y3="2.85625"
                           yFract="0.318414"
                           z3="5.82288"
                           zFract="0.24805792"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78336"
                           xFract="0.81469728"
                           y3="0.61843"
                           yFract="0.06894241"
                           z3="5.81632"
                           zFract="0.24785977"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09855"
                           xFract="0.81719825"
                           y3="2.86278"
                           yFract="0.31914196"
                           z3="6.01353"
                           zFract="0.24961483"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.35945"
                           xFract="0.64156409"
                           y3="1.25756"
                           yFract="0.14019246"
                           z3="7.96676"
                           zFract="0.35229343"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66895"
                           xFract="0.64612222"
                           y3="3.45496"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a67" order="S"/>
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                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.53">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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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="1.04801"
                           xFract="0.06839766"
                           y3="0.5926"
                           yFract="0.06606289"
                           z3="5.37721"
                           zFract="0.2495195"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33637"
                           xFract="0.06822793"
                           y3="2.83834"
                           yFract="0.3164174"
                           z3="5.50804"
                           zFract="0.24821987"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64937"
                           xFract="0.31844086"
                           y3="0.6181"
                           yFract="0.06890563"
                           z3="5.53621"
                           zFract="0.24946744"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91422"
                           xFract="0.31644225"
                           y3="2.85585"
                           yFract="0.31836941"
                           z3="5.66613"
                           zFract="0.24820608"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20591"
                           xFract="0.14501106"
                           y3="1.22854"
                           yFract="0.13695732"
                           z3="7.56383"
                           zFract="0.34821451"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.49896"
                           xFract="0.14242929"
                           y3="3.52588"
                           yFract="0.39306418"
                           z3="7.71828"
                           zFract="0.34792884"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.79784"
                           xFract="0.39366738"
                           y3="1.2626"
                           yFract="0.14075432"
                           z3="7.72574"
                           zFract="0.34831257"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04365"
                           xFract="0.390182"
                           y3="3.49398"
                           yFract="0.38950797"
                           z3="7.85769"
                           zFract="0.34721251"/>
                     <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="3.62431"
                           xFract="0.06766387"
                           y3="5.09045"
                           yFract="0.56748203"
                           z3="5.71482"
                           zFract="0.25049182"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92431"
                           xFract="0.06875204"
                           y3="7.3338"
                           yFract="0.8175701"
                           z3="5.7922"
                           zFract="0.24664245"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23601"
                           xFract="0.32142984"
                           y3="5.06691"
                           yFract="0.5648578"
                           z3="5.8544"
                           zFract="0.24957618"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51254"
                           xFract="0.32060247"
                           y3="7.3039"
                           yFract="0.81423685"
                           z3="5.98414"
                           zFract="0.24827391"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78878"
                           xFract="0.14258339"
                           y3="5.76833"
                           yFract="0.64305191"
                           z3="7.8656"
                           zFract="0.34740799"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06152"
                           xFract="0.14181448"
                           y3="7.99767"
                           yFract="0.89157815"
                           z3="8.03702"
                           zFract="0.34809462"/>
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                           id="a31"
                           x3="7.31115"
                           xFract="0.38544309"
                           y3="5.78569"
                           yFract="0.6449872"
                           z3="8.13751"
                           zFract="0.35292111"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65585"
                           xFract="0.3905945"
                           y3="8.03368"
                           yFract="0.89559254"
                           z3="8.11603"
                           zFract="0.3442738"/>
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                           id="a33"
                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
                     <atom elementType="Cu"
                           id="a34"
                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           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"/>
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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"/>
                     <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="6.2418"
                           xFract="0.57091607"
                           y3="0.58426"
                           yFract="0.06513315"
                           z3="5.6897"
                           zFract="0.24928046"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.5284"
                           xFract="0.56888085"
                           y3="2.86053"
                           yFract="0.31889113"
                           z3="5.82114"
                           zFract="0.24796368"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78977"
                           xFract="0.8157145"
                           y3="0.61127"
                           yFract="0.06814422"
                           z3="5.81252"
                           zFract="0.24767406"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10097"
                           xFract="0.81748605"
                           y3="2.86181"
                           yFract="0.31903383"
                           z3="6.00329"
                           zFract="0.24912666"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3680"
                           xFract="0.64251829"
                           y3="1.25526"
                           yFract="0.13993606"
                           z3="7.95858"
                           zFract="0.35188691"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.66871"
                           xFract="0.64639278"
                           y3="3.44967"
                           yFract="0.38456831"
                           z3="8.1105"
                           zFract="0.35163176"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94783"
                           xFract="0.89335793"
                           y3="1.22894"
                           yFract="0.13700191"
                           z3="8.01578"
                           zFract="0.3471837"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24682"
                           xFract="0.89275583"
                           y3="3.50097"
                           yFract="0.39028722"
                           z3="8.17344"
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                     <bond atomRefs2="a44 a48" order="S"/>
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                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
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                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.55">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04707"
                           xFract="0.06817019"
                           y3="0.59506"
                           yFract="0.06633713"
                           z3="5.38215"
                           zFract="0.24975102"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33621"
                           xFract="0.06812584"
                           y3="2.8399"
                           yFract="0.31659131"
                           z3="5.50922"
                           zFract="0.24827336"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64872"
                           xFract="0.31821588"
                           y3="0.62102"
                           yFract="0.06923115"
                           z3="5.53495"
                           zFract="0.24940503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91174"
                           xFract="0.31619363"
                           y3="2.85601"
                           yFract="0.31838724"
                           z3="5.6653"
                           zFract="0.24817384"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20566"
                           xFract="0.14517237"
                           y3="1.2252"
                           yFract="0.13658497"
                           z3="7.5639"
                           zFract="0.34822411"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50489"
                           xFract="0.14285369"
                           y3="3.52856"
                           yFract="0.39336294"
                           z3="7.71876"
                           zFract="0.34792989"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80366"
                           xFract="0.39412723"
                           y3="1.26445"
                           yFract="0.14096055"
                           z3="7.72185"
                           zFract="0.34810928"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04503"
                           xFract="0.39042702"
                           y3="3.49197"
                           yFract="0.3892839"
                           z3="7.85741"
                           zFract="0.34719868"/>
                     <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="3.62247"
                           xFract="0.06748046"
                           y3="5.09055"
                           yFract="0.56749318"
                           z3="5.71801"
                           zFract="0.25064737"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92283"
                           xFract="0.06856567"
                           y3="7.33458"
                           yFract="0.81765705"
                           z3="5.79272"
                           zFract="0.24666993"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23552"
                           xFract="0.3213597"
                           y3="5.06732"
                           yFract="0.5649035"
                           z3="5.85262"
                           zFract="0.24949299"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51211"
                           xFract="0.3206031"
                           y3="7.30314"
                           yFract="0.81415213"
                           z3="5.98446"
                           zFract="0.24829151"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78456"
                           xFract="0.14224377"
                           y3="5.7671"
                           yFract="0.64291479"
                           z3="7.86589"
                           zFract="0.34743589"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06005"
                           xFract="0.14135863"
                           y3="8.00332"
                           yFract="0.89220801"
                           z3="8.03477"
                           zFract="0.34798334"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.31608"
                           xFract="0.38609568"
                           y3="5.78252"
                           yFract="0.64463381"
                           z3="8.14056"
                           zFract="0.35305599"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6558"
                           xFract="0.39069184"
                           y3="8.03184"
                           yFract="0.89538741"
                           z3="8.11661"
                           zFract="0.34430436"/>
                     <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="6.23896"
                           xFract="0.57060545"
                           y3="0.58491"
                           yFract="0.06520561"
                           z3="5.69117"
                           zFract="0.24935688"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52692"
                           xFract="0.56881886"
                           y3="2.85907"
                           yFract="0.31872837"
                           z3="5.82218"
                           zFract="0.24801942"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79181"
                           xFract="0.81593891"
                           y3="0.61078"
                           yFract="0.06808959"
                           z3="5.81466"
                           zFract="0.24776989"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10136"
                           xFract="0.81745822"
                           y3="2.86299"
                           yFract="0.31916537"
                           z3="6.00604"
                           zFract="0.24925322"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36426"
                           xFract="0.64215565"
                           y3="1.25528"
                           yFract="0.13993828"
                           z3="7.95784"
                           zFract="0.35186278"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67172"
                           xFract="0.64641164"
                           y3="3.45457"
                           yFract="0.38511456"
                           z3="8.11453"
                           zFract="0.3518049"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95319"
                           xFract="0.8941115"
                           y3="1.2247"
                           yFract="0.13652923"
                           z3="8.00929"
                           zFract="0.34686931"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24756"
                           xFract="0.89282681"
                           y3="3.50098"
                           yFract="0.39028833"
                           z3="8.16894"
                           zFract="0.34686018"/>
                     <atom elementType="Cu"
                           id="a49"
                           x3="10.35953"
                           xFract="0.66843401"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.90692"
                           zFract="0.05000395"/>
                     <atom elementType="Cu"
                           id="a50"
                           x3="11.64782"
                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
                     <atom elementType="Cu"
                           id="a51"
                           x3="12.9458"
                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
                     <atom elementType="Cu"
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                     <bond atomRefs2="a35 a36" order="S"/>
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                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 a38" order="S"/>
                     <bond atomRefs2="a36 a51" order="S"/>
                     <bond atomRefs2="a37 a44" order="S"/>
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                     <bond atomRefs2="a41 a45" order="S"/>
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                     <bond atomRefs2="a41 a43" order="S"/>
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                     <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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
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                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.57">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04932"
                           xFract="0.06816833"
                           y3="0.59901"
                           yFract="0.06677748"
                           z3="5.38191"
                           zFract="0.24972661"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3368"
                           xFract="0.06793409"
                           y3="2.84438"
                           yFract="0.31709074"
                           z3="5.50269"
                           zFract="0.24795629"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6463"
                           xFract="0.31775816"
                           y3="0.62505"
                           yFract="0.06968041"
                           z3="5.53317"
                           zFract="0.24932135"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90898"
                           xFract="0.31573359"
                           y3="2.85949"
                           yFract="0.31877519"
                           z3="5.66319"
                           zFract="0.2480765"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20609"
                           xFract="0.14526558"
                           y3="1.22427"
                           yFract="0.1364813"
                           z3="7.55909"
                           zFract="0.34799763"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50851"
                           xFract="0.14298871"
                           y3="3.53243"
                           yFract="0.39379437"
                           z3="7.71709"
                           zFract="0.34783424"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80806"
                           xFract="0.39427712"
                           y3="1.26941"
                           yFract="0.14151349"
                           z3="7.71289"
                           zFract="0.34766583"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04374"
                           xFract="0.39040949"
                           y3="3.49004"
                           yFract="0.38906874"
                           z3="7.85728"
                           zFract="0.3471995"/>
                     <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="3.61963"
                           xFract="0.06704267"
                           y3="5.09349"
                           yFract="0.56782093"
                           z3="5.72071"
                           zFract="0.25077796"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.9256"
                           xFract="0.06878012"
                           y3="7.33554"
                           yFract="0.81776407"
                           z3="5.79277"
                           zFract="0.24666269"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23584"
                           xFract="0.32120627"
                           y3="5.07064"
                           yFract="0.56527362"
                           z3="5.85207"
                           zFract="0.24946058"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5116"
                           xFract="0.3205427"
                           y3="7.30334"
                           yFract="0.81417443"
                           z3="5.98282"
                           zFract="0.24821532"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.78107"
                           xFract="0.14216574"
                           y3="5.76243"
                           yFract="0.64239418"
                           z3="7.86518"
                           zFract="0.34742029"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05836"
                           xFract="0.14093816"
                           y3="8.00795"
                           yFract="0.89272416"
                           z3="8.03058"
                           zFract="0.34778293"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.31519"
                           xFract="0.38609017"
                           y3="5.78107"
                           yFract="0.64447217"
                           z3="8.14262"
                           zFract="0.35315811"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65355"
                           xFract="0.39033607"
                           y3="8.03433"
                           yFract="0.895665"
                           z3="8.11581"
                           zFract="0.34426898"/>
                     <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="6.23688"
                           xFract="0.57032997"
                           y3="0.58625"
                           yFract="0.065355"
                           z3="5.68653"
                           zFract="0.24914187"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52536"
                           xFract="0.56869805"
                           y3="2.85853"
                           yFract="0.31866817"
                           z3="5.82322"
                           zFract="0.24807386"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79768"
                           xFract="0.81674123"
                           y3="0.60655"
                           yFract="0.06761803"
                           z3="5.81552"
                           zFract="0.24780057"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10223"
                           xFract="0.81741515"
                           y3="2.86528"
                           yFract="0.31942066"
                           z3="6.00404"
                           zFract="0.24915259"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36407"
                           xFract="0.64214173"
                           y3="1.2552"
                           yFract="0.13992937"
                           z3="7.95184"
                           zFract="0.35158056"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67734"
                           xFract="0.64663781"
                           y3="3.46028"
                           yFract="0.38575111"
                           z3="8.11305"
                           zFract="0.35170937"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95844"
                           xFract="0.89441075"
                           y3="1.22845"
                           yFract="0.13694728"
                           z3="7.99668"
                           zFract="0.34625334"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25456"
                           xFract="0.89334464"
                           y3="3.50384"
                           yFract="0.39060716"
                           z3="8.15851"
                           zFract="0.34634344"/>
                     <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"
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                  <formula concise="H3Cl3Cu64">
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                     <bond atomRefs2="a34 a49" order="S"/>
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                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
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                     <bond atomRefs2="a36 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"/>
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                     <bond atomRefs2="a38 a59" order="S"/>
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                     <bond atomRefs2="a40 a55" order="S"/>
                     <bond atomRefs2="a40 a51" order="S"/>
                     <bond atomRefs2="a40 a53" order="S"/>
                     <bond atomRefs2="a41 a45" order="S"/>
                     <bond atomRefs2="a41 a42" order="S"/>
                     <bond atomRefs2="a41 a43" order="S"/>
                     <bond atomRefs2="a42 a45" order="S"/>
                     <bond atomRefs2="a42 a44" order="S"/>
                     <bond atomRefs2="a42 a43" order="S"/>
                     <bond atomRefs2="a42 a57" order="S"/>
                     <bond atomRefs2="a42 a46" order="S"/>
                     <bond atomRefs2="a43 a44" order="S"/>
                     <bond atomRefs2="a43 a47" order="S"/>
                     <bond atomRefs2="a43 a45" order="S"/>
                     <bond atomRefs2="a44 a47" order="S"/>
                     <bond atomRefs2="a44 a59" order="S"/>
                     <bond atomRefs2="a44 a48" order="S"/>
                     <bond atomRefs2="a44 a57" order="S"/>
                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.59">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05961"
                           xFract="0.06850386"
                           y3="0.61088"
                           yFract="0.06810074"
                           z3="5.37456"
                           zFract="0.24933055"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34206"
                           xFract="0.0677473"
                           y3="2.8569"
                           yFract="0.31848646"
                           z3="5.49484"
                           zFract="0.24755008"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64063"
                           xFract="0.31636545"
                           y3="0.64026"
                           yFract="0.07137602"
                           z3="5.52047"
                           zFract="0.24871351"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90176"
                           xFract="0.31443594"
                           y3="2.87029"
                           yFract="0.31997918"
                           z3="5.65038"
                           zFract="0.24747531"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21219"
                           xFract="0.14515277"
                           y3="1.23692"
                           yFract="0.13789152"
                           z3="7.55797"
                           zFract="0.3479061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50588"
                           xFract="0.14243406"
                           y3="3.53784"
                           yFract="0.39439747"
                           z3="7.72464"
                           zFract="0.34818877"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82323"
                           xFract="0.39520431"
                           y3="1.27912"
                           yFract="0.14259596"
                           z3="7.68284"
                           zFract="0.346189"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05568"
                           xFract="0.39174859"
                           y3="3.48671"
                           yFract="0.38869752"
                           z3="7.85533"
                           zFract="0.34707866"/>
                     <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="3.61014"
                           xFract="0.06552781"
                           y3="5.10425"
                           yFract="0.56902045"
                           z3="5.72353"
                           zFract="0.25092033"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92825"
                           xFract="0.06905405"
                           y3="7.33522"
                           yFract="0.8177284"
                           z3="5.79193"
                           zFract="0.24661598"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23543"
                           xFract="0.3209745"
                           y3="5.0741"
                           yFract="0.56565934"
                           z3="5.84907"
                           zFract="0.24931454"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51173"
                           xFract="0.32029094"
                           y3="7.3081"
                           yFract="0.81470507"
                           z3="5.98316"
                           zFract="0.24822302"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77027"
                           xFract="0.14130113"
                           y3="5.7592"
                           yFract="0.6420341"
                           z3="7.86774"
                           zFract="0.34757755"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05273"
                           xFract="0.14048556"
                           y3="8.0063"
                           yFract="0.89254022"
                           z3="8.02162"
                           zFract="0.34737947"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.31337"
                           xFract="0.38604529"
                           y3="5.77871"
                           yFract="0.64420907"
                           z3="8.14976"
                           zFract="0.35350395"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65104"
                           xFract="0.39018285"
                           y3="8.03272"
                           yFract="0.89548552"
                           z3="8.11445"
                           zFract="0.34421479"/>
                     <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="6.23362"
                           xFract="0.56979161"
                           y3="0.59027"
                           yFract="0.06580314"
                           z3="5.67861"
                           zFract="0.24877113"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52262"
                           xFract="0.56863144"
                           y3="2.85496"
                           yFract="0.31827019"
                           z3="5.82664"
                           zFract="0.24824898"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.80114"
                           xFract="0.81733168"
                           y3="0.60194"
                           yFract="0.06710411"
                           z3="5.81186"
                           zFract="0.24762572"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09601"
                           xFract="0.8162597"
                           y3="2.87526"
                           yFract="0.32053323"
                           z3="5.99193"
                           zFract="0.24858289"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37489"
                           xFract="0.6427545"
                           y3="1.2630"
                           yFract="0.14079891"
                           z3="7.9382"
                           zFract="0.3508932"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.69227"
                           xFract="0.64740409"
                           y3="3.47247"
                           yFract="0.38711004"
                           z3="8.11668"
                           zFract="0.35181708"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95865"
                           xFract="0.89350979"
                           y3="1.24504"
                           yFract="0.13879673"
                           z3="7.97008"
                           zFract="0.34497085"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.29069"
                           xFract="0.89694819"
                           y3="3.50184"
                           yFract="0.3903842"
                           z3="8.14643"
                           zFract="0.34567296"/>
                     <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="8.78726"
                           xFract="0.5666936"
                           y3="5.09125"
                           yFract="0.56757121"
                           z3="6.08184"
                           zFract="0.25289757"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08289"
                           xFract="0.56817954"
                           y3="7.31983"
                           yFract="0.81601273"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
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                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           yFract="0.49343384"
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                           yFract="0.07062799"
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                           zFract="0.24898154"/>
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                     <bond atomRefs2="a34 a36" order="S"/>
                     <bond atomRefs2="a35 a36" order="S"/>
                     <bond atomRefs2="a35 a39" order="S"/>
                     <bond atomRefs2="a35 a37" order="S"/>
                     <bond atomRefs2="a36 a49" order="S"/>
                     <bond atomRefs2="a36 a40" order="S"/>
                     <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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.61">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05548"
                           xFract="0.06844226"
                           y3="0.6048"
                           yFract="0.06742295"
                           z3="5.37657"
                           zFract="0.24944739"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33955"
                           xFract="0.06776011"
                           y3="2.8523"
                           yFract="0.31797366"
                           z3="5.50177"
                           zFract="0.24789175"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64394"
                           xFract="0.31713132"
                           y3="0.63223"
                           yFract="0.07048083"
                           z3="5.52612"
                           zFract="0.24898377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90661"
                           xFract="0.31504748"
                           y3="2.86772"
                           yFract="0.31969267"
                           z3="5.65623"
                           zFract="0.24774144"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2119"
                           xFract="0.14548124"
                           y3="1.2305"
                           yFract="0.13717582"
                           z3="7.55917"
                           zFract="0.34797423"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50681"
                           xFract="0.14267111"
                           y3="3.53519"
                           yFract="0.39410205"
                           z3="7.72413"
                           zFract="0.34816647"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81533"
                           xFract="0.39480328"
                           y3="1.27259"
                           yFract="0.141868"
                           z3="7.69439"
                           zFract="0.34676728"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05394"
                           xFract="0.39130718"
                           y3="3.49163"
                           yFract="0.389246"
                           z3="7.85415"
                           zFract="0.34701983"/>
                     <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="3.6141"
                           xFract="0.06615161"
                           y3="5.09991"
                           yFract="0.56853663"
                           z3="5.72142"
                           zFract="0.25081667"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.92456"
                           xFract="0.06869513"
                           y3="7.33526"
                           yFract="0.81773286"
                           z3="5.79151"
                           zFract="0.24660675"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23438"
                           xFract="0.32108014"
                           y3="5.07037"
                           yFract="0.56524352"
                           z3="5.85231"
                           zFract="0.24947656"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51157"
                           xFract="0.32026214"
                           y3="7.30834"
                           yFract="0.81473182"
                           z3="5.98398"
                           zFract="0.24826175"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77442"
                           xFract="0.14160455"
                           y3="5.76096"
                           yFract="0.64223031"
                           z3="7.86597"
                           zFract="0.34747918"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05675"
                           xFract="0.14081307"
                           y3="8.0074"
                           yFract="0.89266285"
                           z3="8.02406"
                           zFract="0.34748108"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3124"
                           xFract="0.38586101"
                           y3="5.78034"
                           yFract="0.64439079"
                           z3="8.14333"
                           zFract="0.35320085"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65202"
                           xFract="0.39017263"
                           y3="8.03461"
                           yFract="0.89569621"
                           z3="8.11464"
                           zFract="0.34421776"/>
                     <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="6.23721"
                           xFract="0.57026247"
                           y3="0.58804"
                           yFract="0.06555454"
                           z3="5.68285"
                           zFract="0.24896441"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52472"
                           xFract="0.56869783"
                           y3="2.85742"
                           yFract="0.31854443"
                           z3="5.82361"
                           zFract="0.24809595"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79445"
                           xFract="0.81647953"
                           y3="0.60564"
                           yFract="0.06751659"
                           z3="5.81087"
                           zFract="0.24759216"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09824"
                           xFract="0.81664574"
                           y3="2.87219"
                           yFract="0.32019099"
                           z3="5.99569"
                           zFract="0.24875886"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37183"
                           xFract="0.64257476"
                           y3="1.26091"
                           yFract="0.14056592"
                           z3="7.94367"
                           zFract="0.35116342"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68571"
                           xFract="0.64703208"
                           y3="3.46775"
                           yFract="0.38658386"
                           z3="8.1150"
                           zFract="0.35176468"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95766"
                           xFract="0.89383557"
                           y3="1.23745"
                           yFract="0.1379506"
                           z3="7.98352"
                           zFract="0.34562007"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27436"
                           xFract="0.89537577"
                           y3="3.50173"
                           yFract="0.39037194"
                           z3="8.15668"
                           zFract="0.34620355"/>
                     <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="8.78818"
                           xFract="0.56687138"
                           y3="5.08965"
                           yFract="0.56739285"
                           z3="6.08643"
                           zFract="0.25311401"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08675"
                           xFract="0.56883698"
                           y3="7.31471"
                           yFract="0.81544195"
                           z3="6.16829"
                           zFract="0.24951054"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36484"
                           xFract="0.81564203"
                           y3="5.09507"
                           yFract="0.56799707"
                           z3="6.18829"
                           zFract="0.25047263"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67114"
                           xFract="0.81798391"
                           y3="7.32681"
                           yFract="0.81679086"
                           z3="6.3004"
                           zFract="0.24826197"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92052"
                           xFract="0.6390027"
                           y3="5.76181"
                           yFract="0.64232507"
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                  <formula concise="H3Cl3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
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                           y3="1.51089"
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                           z3="1.43209"
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                           yFract="0.41843362"
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                           yFract="0.24343384"
                           z3="3.48969"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           yFract="0.31820219"
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                           zFract="0.24824973"/>
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                           y3="0.62931"
                           yFract="0.07015531"
                           z3="5.52622"
                           zFract="0.24898819"/>
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                           xFract="0.31513458"
                           y3="2.87254"
                           yFract="0.32023"
                           z3="5.65666"
                           zFract="0.24774307"/>
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                           yFract="0.13697069"
                           z3="7.56071"
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                           y3="3.53461"
                           yFract="0.39403739"
                           z3="7.73036"
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                           yFract="0.14131617"
                           z3="7.69064"
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                           yFract="0.39009436"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                     <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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.63">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0546"
                           xFract="0.06846493"
                           y3="0.60286"
                           yFract="0.06720667"
                           z3="5.37426"
                           zFract="0.24934425"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33843"
                           xFract="0.06754301"
                           y3="2.85426"
                           yFract="0.31819216"
                           z3="5.51235"
                           zFract="0.24839055"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6471"
                           xFract="0.31762503"
                           y3="0.62884"
                           yFract="0.07010292"
                           z3="5.52585"
                           zFract="0.24896758"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91061"
                           xFract="0.31520035"
                           y3="2.87193"
                           yFract="0.320162"
                           z3="5.65768"
                           zFract="0.24779123"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21762"
                           xFract="0.14625851"
                           y3="1.22646"
                           yFract="0.13672544"
                           z3="7.55989"
                           zFract="0.34799842"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50838"
                           xFract="0.14285064"
                           y3="3.53469"
                           yFract="0.39404631"
                           z3="7.73153"
                           zFract="0.34851168"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81322"
                           xFract="0.39485532"
                           y3="1.26798"
                           yFract="0.14135408"
                           z3="7.69156"
                           zFract="0.34664763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06266"
                           xFract="0.3917225"
                           y3="3.49933"
                           yFract="0.39010439"
                           z3="7.84917"
                           zFract="0.34674701"/>
                     <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="3.61256"
                           xFract="0.06596443"
                           y3="5.1006"
                           yFract="0.56861355"
                           z3="5.71963"
                           zFract="0.25073556"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.91648"
                           xFract="0.06789132"
                           y3="7.33567"
                           yFract="0.81777857"
                           z3="5.79022"
                           zFract="0.24656856"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23108"
                           xFract="0.3209866"
                           y3="5.06631"
                           yFract="0.56479091"
                           z3="5.85627"
                           zFract="0.24967958"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51065"
                           xFract="0.3198639"
                           y3="7.31391"
                           yFract="0.81535277"
                           z3="5.98506"
                           zFract="0.24830602"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77353"
                           xFract="0.14138636"
                           y3="5.76334"
                           yFract="0.64249563"
                           z3="7.86457"
                           zFract="0.34741176"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05938"
                           xFract="0.14101177"
                           y3="8.0084"
                           yFract="0.89277433"
                           z3="8.02027"
                           zFract="0.34729312"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.30831"
                           xFract="0.38536958"
                           y3="5.78207"
                           yFract="0.64458365"
                           z3="8.13392"
                           zFract="0.35276609"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65287"
                           xFract="0.39014484"
                           y3="8.03659"
                           yFract="0.89591694"
                           z3="8.11382"
                           zFract="0.34417334"/>
                     <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="6.24174"
                           xFract="0.5707509"
                           y3="0.58713"
                           yFract="0.0654531"
                           z3="5.68523"
                           zFract="0.24906508"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52732"
                           xFract="0.568792"
                           y3="2.86025"
                           yFract="0.31885992"
                           z3="5.8190"
                           zFract="0.24786636"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78225"
                           xFract="0.81502979"
                           y3="0.61051"
                           yFract="0.06805949"
                           z3="5.80541"
                           zFract="0.2473618"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09857"
                           xFract="0.81652992"
                           y3="2.87485"
                           yFract="0.32048752"
                           z3="5.99321"
                           zFract="0.24863654"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37456"
                           xFract="0.64255101"
                           y3="1.26609"
                           yFract="0.14114338"
                           z3="7.94305"
                           zFract="0.35111766"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68504"
                           xFract="0.64681571"
                           y3="3.47048"
                           yFract="0.3868882"
                           z3="8.1142"
                           zFract="0.35172434"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95737"
                           xFract="0.89396636"
                           y3="1.23459"
                           yFract="0.13763177"
                           z3="7.98715"
                           zFract="0.34579684"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27035"
                           xFract="0.89509921"
                           y3="3.49973"
                           yFract="0.39014898"
                           z3="8.17034"
                           zFract="0.34686252"/>
                     <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="8.7820"
                           xFract="0.56636229"
                           y3="5.08806"
                           yFract="0.56721559"
                           z3="6.08642"
                           zFract="0.25313402"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08744"
                           xFract="0.56910803"
                           y3="7.31103"
                           yFract="0.8150317"
                           z3="6.16495"
                           zFract="0.24935721"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36068"
                           xFract="0.81498169"
                           y3="5.09972"
                           yFract="0.56851545"
                           z3="6.1897"
                           zFract="0.25054335"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66488"
                           xFract="0.81719942"
                           y3="7.33004"
                           yFract="0.81715093"
                           z3="6.30949"
                           zFract="0.24870323"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92095"
                           xFract="0.639157"
                           y3="5.75978"
                           yFract="0.64209876"
                           z3="8.27937"
                           zFract="0.35212242"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2302"
                           xFract="0.63961998"
                           y3="8.03049"
                           yFract="0.89523692"
                           z3="8.35259"
                           zFract="0.34800452"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.56487"
                           xFract="0.89410501"
                           y3="5.77104"
                           yFract="0.64335402"
                           z3="8.36613"
                           zFract="0.34856525"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8399"
                           xFract="0.89307211"
                           y3="8.00912"
                           yFract="0.89285459"
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                  <formula concise="H3Cl3Cu64">
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.64">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           z3="1.43209"
                           zFract="0.05000399"/>
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                           yFract="0.41843362"
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                           yFract="0.24343384"
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                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           y3="4.42622"
                           yFract="0.49343384"
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                           zFract="0.15000389"/>
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                           yFract="0.06718103"
                           z3="5.37543"
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                           y3="2.8540"
                           yFract="0.31816317"
                           z3="5.52117"
                           zFract="0.24881296"/>
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                           y3="0.62746"
                           yFract="0.06994908"
                           z3="5.52473"
                           zFract="0.24890516"/>
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                           xFract="0.31539822"
                           y3="2.87009"
                           yFract="0.31995688"
                           z3="5.66073"
                           zFract="0.24793525"/>
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                           y3="1.21987"
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                           z3="7.55743"
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                           y3="3.53491"
                           yFract="0.39407084"
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                           y3="1.26898"
                           yFract="0.14146556"
                           z3="7.69432"
                           zFract="0.34677125"/>
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                           y3="3.4996"
                           yFract="0.39013449"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                     <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 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.65">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03875"
                           xFract="0.06697111"
                           y3="0.60217"
                           yFract="0.06712975"
                           z3="5.37777"
                           zFract="0.24955664"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33207"
                           xFract="0.06697153"
                           y3="2.85348"
                           yFract="0.3181052"
                           z3="5.53881"
                           zFract="0.24965778"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65947"
                           xFract="0.31905067"
                           y3="0.6247"
                           yFract="0.06964139"
                           z3="5.5225"
                           zFract="0.24878085"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91358"
                           xFract="0.31579342"
                           y3="2.86642"
                           yFract="0.31954775"
                           z3="5.66684"
                           zFract="0.24822375"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.22156"
                           xFract="0.14773666"
                           y3="1.2067"
                           yFract="0.1345226"
                           z3="7.55251"
                           zFract="0.34767209"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52706"
                           xFract="0.14461968"
                           y3="3.53535"
                           yFract="0.39411989"
                           z3="7.74211"
                           zFract="0.34895552"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81827"
                           xFract="0.39517688"
                           y3="1.27098"
                           yFract="0.14168852"
                           z3="7.69986"
                           zFract="0.34701939"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.07109"
                           xFract="0.39249185"
                           y3="3.50015"
                           yFract="0.3901958"
                           z3="7.84476"
                           zFract="0.34651338"/>
                     <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="3.60338"
                           xFract="0.06517589"
                           y3="5.09882"
                           yFract="0.56841511"
                           z3="5.72058"
                           zFract="0.25080982"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89365"
                           xFract="0.06537405"
                           y3="7.34126"
                           yFract="0.81840174"
                           z3="5.79434"
                           zFract="0.24681936"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22583"
                           xFract="0.32007929"
                           y3="5.07351"
                           yFract="0.56559356"
                           z3="5.85389"
                           zFract="0.24957049"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50452"
                           xFract="0.31907033"
                           y3="7.31753"
                           yFract="0.81575632"
                           z3="5.97534"
                           zFract="0.24785937"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77771"
                           xFract="0.14098077"
                           y3="5.77792"
                           yFract="0.644121"
                           z3="7.86462"
                           zFract="0.34737771"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05276"
                           xFract="0.14028466"
                           y3="8.00997"
                           yFract="0.89294935"
                           z3="8.01618"
                           zFract="0.34711676"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.30664"
                           xFract="0.3849827"
                           y3="5.78613"
                           yFract="0.64503625"
                           z3="8.11423"
                           zFract="0.35183575"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66306"
                           xFract="0.39144027"
                           y3="8.0310"
                           yFract="0.89529377"
                           z3="8.11464"
                           zFract="0.34419193"/>
                     <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="6.23993"
                           xFract="0.57053095"
                           y3="0.58794"
                           yFract="0.0655434"
                           z3="5.69176"
                           zFract="0.24937684"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53307"
                           xFract="0.56891301"
                           y3="2.86808"
                           yFract="0.31973281"
                           z3="5.8077"
                           zFract="0.2473039"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77484"
                           xFract="0.8137121"
                           y3="0.62134"
                           yFract="0.06926682"
                           z3="5.80781"
                           zFract="0.24747825"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11161"
                           xFract="0.81793426"
                           y3="2.87226"
                           yFract="0.32019879"
                           z3="6.00219"
                           zFract="0.24902664"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36502"
                           xFract="0.64053708"
                           y3="1.28575"
                           yFract="0.14333507"
                           z3="7.94824"
                           zFract="0.35135706"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67853"
                           xFract="0.64554837"
                           y3="3.48197"
                           yFract="0.3881691"
                           z3="8.10861"
                           zFract="0.35146036"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97252"
                           xFract="0.89657032"
                           y3="1.21407"
                           yFract="0.1353442"
                           z3="7.98607"
                           zFract="0.34573647"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.24214"
                           xFract="0.89228789"
                           y3="3.50125"
                           yFract="0.39031843"
                           z3="8.19575"
                           zFract="0.34813945"/>
                     <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="8.76655"
                           xFract="0.56477108"
                           y3="5.08982"
                           yFract="0.5674118"
                           z3="6.08414"
                           zFract="0.25306816"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08738"
                           xFract="0.5694643"
                           y3="7.30451"
                           yFract="0.81430486"
                           z3="6.16203"
                           zFract="0.2492306"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36205"
                           xFract="0.81526516"
                           y3="5.0970"
                           yFract="0.56821222"
                           z3="6.2100"
                           zFract="0.25150107"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65346"
                           xFract="0.81624711"
                           y3="7.32731"
                           yFract="0.81684659"
                           z3="6.3221"
                           zFract="0.2493353"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92288"
                           xFract="0.63954236"
                           y3="5.7562"
                           yFract="0.64169966"
                           z3="8.25629"
                           zFract="0.35103461"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2253"
                           xFract="0.63914022"
                           y3="8.0306"
                           yFract="0.89524918"
                           z3="8.37261"
                           zFract="0.34896241"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.5783"
                           xFract="0.89593187"
                           y3="5.76152"
                           yFract="0.64229274"
                           z3="8.38523"
                           zFract="0.34944295"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82426"
                           xFract="0.89060903"
                           y3="8.02625"
                           yFract="0.89476424"
                           z3="8.42856"
                           zFract="0.34410836"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.07678"
                           xFract="0.05344136"
                           y3="2.65274"
                           yFract="0.29572676"
                           z3="9.48295"
                           zFract="0.43669427"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.57949"
                           xFract="0.55454112"
                           y3="4.94842"
                           yFract="0.55164856"
                           z3="10.03126"
                           zFract="0.43994917"/>
                     <atom elementType="Cl"
                           id="a67"
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                  <formula concise="H3Cl3Cu64">
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.66">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.4184343"
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                           yFract="0.41843362"
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                           yFract="0.49343384"
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                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           z3="5.3761"
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                           y3="2.85385"
                           yFract="0.31814645"
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                           y3="0.62668"
                           yFract="0.06986212"
                           z3="5.52409"
                           zFract="0.24886954"/>
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                           y3="2.86905"
                           yFract="0.31984094"
                           z3="5.66247"
                           zFract="0.24801739"/>
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                           y3="1.21613"
                           yFract="0.13557385"
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                           yFract="0.39408533"
                           z3="7.73707"
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                           yFract="0.1415291"
                           z3="7.6959"
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                           y3="3.49976"
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                           z3="7.84686"
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                           y3="5.99601"
                           yFract="0.66843362"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           yFract="0.91843362"
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                           yFract="0.74343384"
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                     <bond atomRefs2="a44 a46" order="S"/>
                     <bond atomRefs2="a45 a70" order="S"/>
                     <bond atomRefs2="a45 a47" order="S"/>
                     <bond atomRefs2="a45 a69" order="S"/>
                     <bond atomRefs2="a45 a46" order="S"/>
                     <bond atomRefs2="a46 a66" order="S"/>
                     <bond atomRefs2="a46 a47" order="S"/>
                     <bond atomRefs2="a46 a57" order="S"/>
                     <bond atomRefs2="a46 a69" order="S"/>
                     <bond atomRefs2="a46 a61" order="S"/>
                     <bond atomRefs2="a46 a48" order="S"/>
                     <bond atomRefs2="a47 a48" order="S"/>
                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.67">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04536"
                           xFract="0.06759063"
                           y3="0.60252"
                           yFract="0.06716877"
                           z3="5.37512"
                           zFract="0.24941203"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33473"
                           xFract="0.0673475"
                           y3="2.85134"
                           yFract="0.31786663"
                           z3="5.52762"
                           zFract="0.24912608"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65314"
                           xFract="0.31828219"
                           y3="0.62752"
                           yFract="0.06995576"
                           z3="5.52374"
                           zFract="0.24885287"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90899"
                           xFract="0.31537972"
                           y3="2.86588"
                           yFract="0.31948755"
                           z3="5.6618"
                           zFract="0.24800027"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21875"
                           xFract="0.14694693"
                           y3="1.21603"
                           yFract="0.13556271"
                           z3="7.55604"
                           zFract="0.34783106"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52019"
                           xFract="0.14399225"
                           y3="3.53469"
                           yFract="0.39404631"
                           z3="7.73749"
                           zFract="0.34875861"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81339"
                           xFract="0.39475403"
                           y3="1.2701"
                           yFract="0.14159041"
                           z3="7.69783"
                           zFract="0.34693923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06525"
                           xFract="0.39180516"
                           y3="3.50235"
                           yFract="0.39044106"
                           z3="7.84576"
                           zFract="0.34657371"/>
                     <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="3.60741"
                           xFract="0.0656021"
                           y3="5.09816"
                           yFract="0.56834154"
                           z3="5.72251"
                           zFract="0.25089029"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90207"
                           xFract="0.06625071"
                           y3="7.34013"
                           yFract="0.81827577"
                           z3="5.79435"
                           zFract="0.24679742"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22598"
                           xFract="0.3200116"
                           y3="5.07499"
                           yFract="0.56575855"
                           z3="5.85102"
                           zFract="0.24943226"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50514"
                           xFract="0.31919634"
                           y3="7.31634"
                           yFract="0.81562366"
                           z3="5.97655"
                           zFract="0.24791662"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.77938"
                           xFract="0.14135211"
                           y3="5.77414"
                           yFract="0.64369961"
                           z3="7.86646"
                           zFract="0.34746596"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05344"
                           xFract="0.14064971"
                           y3="8.00458"
                           yFract="0.89234848"
                           z3="8.0209"
                           zFract="0.34734634"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.31011"
                           xFract="0.38544862"
                           y3="5.78378"
                           yFract="0.64477428"
                           z3="8.12339"
                           zFract="0.35226155"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6602"
                           xFract="0.39119768"
                           y3="8.03039"
                           yFract="0.89522577"
                           z3="8.11367"
                           zFract="0.34415547"/>
                     <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="6.23812"
                           xFract="0.57037543"
                           y3="0.58759"
                           yFract="0.06550438"
                           z3="5.68982"
                           zFract="0.24929117"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53043"
                           xFract="0.56881331"
                           y3="2.86528"
                           yFract="0.31942066"
                           z3="5.81375"
                           zFract="0.24760145"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78202"
                           xFract="0.81468936"
                           y3="0.61624"
                           yFract="0.06869827"
                           z3="5.81128"
                           zFract="0.24762966"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10755"
                           xFract="0.81752181"
                           y3="2.87262"
                           yFract="0.32023892"
                           z3="6.0011"
                           zFract="0.24898636"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37399"
                           xFract="0.64167294"
                           y3="1.28091"
                           yFract="0.14279551"
                           z3="7.94915"
                           zFract="0.35138217"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67836"
                           xFract="0.64584958"
                           y3="3.47625"
                           yFract="0.38753144"
                           z3="8.10916"
                           zFract="0.35149634"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.96083"
                           xFract="0.89475839"
                           y3="1.22635"
                           yFract="0.13671318"
                           z3="7.99021"
                           zFract="0.34594489"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25509"
                           xFract="0.89363743"
                           y3="3.49949"
                           yFract="0.39012223"
                           z3="8.18742"
                           zFract="0.34771227"/>
                     <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="8.7744"
                           xFract="0.56552601"
                           y3="5.08989"
                           yFract="0.5674196"
                           z3="6.08035"
                           zFract="0.2528667"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08712"
                           xFract="0.56923259"
                           y3="7.30823"
                           yFract="0.81471956"
                           z3="6.1656"
                           zFract="0.24939346"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.36361"
                           xFract="0.81558311"
                           y3="5.09399"
                           yFract="0.56787667"
                           z3="6.20511"
                           zFract="0.25127104"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.65919"
                           xFract="0.81684709"
                           y3="7.32648"
                           yFract="0.81675407"
                           z3="6.3138"
                           zFract="0.24892881"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.92545"
                           xFract="0.63952813"
                           y3="5.76093"
                           yFract="0.64222696"
                           z3="8.25935"
                           zFract="0.35116358"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22545"
                           xFract="0.63927466"
                           y3="8.02844"
                           yFract="0.89500838"
                           z3="8.36544"
                           zFract="0.34862752"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57225"
                           xFract="0.89517323"
                           y3="5.76465"
                           yFract="0.64264167"
                           z3="8.37946"
                           zFract="0.34918313"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83215"
                           xFract="0.89170101"
                           y3="8.02032"
                           yFract="0.89410317"
                           z3="8.42838"
                           zFract="0.34408701"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.07252"
                           xFract="0.0529385"
                           y3="2.65438"
                           yFract="0.29590959"
                           z3="9.48168"
                           zFract="0.43664394"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.5285"
                           xFract="0.55122704"
                           y3="4.91934"
                           yFract="0.54840673"
                           z3="10.03751"
                           zFract="0.44043956"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.62276"
                           xFract="0.74856536"
                           y3="6.75195"
                           yFract="0.75270561"
                           z3="10.28714"
                           zFract="0.44022032"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.91551"
                           xFract="0.20872427"
                           y3="6.5386"
                           yFract="0.72892141"
                           z3="8.9086"
                           zFract="0.39204738"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.6961"
                           xFract="0.73541296"
                           y3="1.89428"
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                  <formula concise="H3Cl3Cu64">
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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="5.52312"
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                           z3="7.73821"
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                           z3="7.70112"
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                     <bond atomRefs2="a47 a69" order="S"/>
                     <bond atomRefs2="a48 a59" order="S"/>
                     <bond atomRefs2="a48 a63" order="S"/>
                     <bond atomRefs2="a48 a61" order="S"/>
                     <bond atomRefs2="a49 a50" order="S"/>
                     <bond atomRefs2="a49 a53" order="S"/>
                     <bond atomRefs2="a49 a51" order="S"/>
                     <bond atomRefs2="a50 a54" order="S"/>
                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
                     <bond atomRefs2="a50 a53" order="S"/>
                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.69">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04479"
                           xFract="0.06758551"
                           y3="0.60162"
                           yFract="0.06706844"
                           z3="5.37562"
                           zFract="0.24943876"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3341"
                           xFract="0.06767532"
                           y3="2.84434"
                           yFract="0.31708628"
                           z3="5.52836"
                           zFract="0.24917447"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64851"
                           xFract="0.31780853"
                           y3="0.62799"
                           yFract="0.07000816"
                           z3="5.5242"
                           zFract="0.24888714"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90153"
                           xFract="0.31501511"
                           y3="2.85946"
                           yFract="0.31877185"
                           z3="5.65881"
                           zFract="0.24789154"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21405"
                           xFract="0.14647539"
                           y3="1.21634"
                           yFract="0.13559726"
                           z3="7.55776"
                           zFract="0.3479252"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52251"
                           xFract="0.14423928"
                           y3="3.53428"
                           yFract="0.39400061"
                           z3="7.73798"
                           zFract="0.34877571"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80821"
                           xFract="0.39422387"
                           y3="1.27063"
                           yFract="0.1416495"
                           z3="7.70373"
                           zFract="0.34723147"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05949"
                           xFract="0.39078413"
                           y3="3.51071"
                           yFract="0.39137303"
                           z3="7.8412"
                           zFract="0.34636136"/>
                     <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="3.60892"
                           xFract="0.06597352"
                           y3="5.0941"
                           yFract="0.56788893"
                           z3="5.72982"
                           zFract="0.25123738"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89751"
                           xFract="0.06562611"
                           y3="7.34344"
                           yFract="0.81864476"
                           z3="5.79891"
                           zFract="0.24702005"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21974"
                           xFract="0.31886032"
                           y3="5.08486"
                           yFract="0.56685886"
                           z3="5.84179"
                           zFract="0.24899859"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50006"
                           xFract="0.31853314"
                           y3="7.31944"
                           yFract="0.81596925"
                           z3="5.97024"
                           zFract="0.24762859"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.7878"
                           xFract="0.14190947"
                           y3="5.77876"
                           yFract="0.64421465"
                           z3="7.87142"
                           zFract="0.34766781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.04976"
                           xFract="0.14064883"
                           y3="7.99819"
                           yFract="0.89163612"
                           z3="8.02798"
                           zFract="0.34770145"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.32066"
                           xFract="0.386685"
                           y3="5.77988"
                           yFract="0.6443395"
                           z3="8.1233"
                           zFract="0.35223338"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.66129"
                           xFract="0.39161402"
                           y3="8.02479"
                           yFract="0.89460148"
                           z3="8.11141"
                           zFract="0.34405512"/>
                     <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="6.23446"
                           xFract="0.57002941"
                           y3="0.58745"
                           yFract="0.06548877"
                           z3="5.69427"
                           zFract="0.24951178"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52882"
                           xFract="0.56855328"
                           y3="2.86716"
                           yFract="0.31963024"
                           z3="5.81678"
                           zFract="0.24774582"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78913"
                           xFract="0.81545273"
                           y3="0.61487"
                           yFract="0.06854555"
                           z3="5.82189"
                           zFract="0.24811169"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11131"
                           xFract="0.81797578"
                           y3="2.87099"
                           yFract="0.32005721"
                           z3="6.00788"
                           zFract="0.24929791"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.3798"
                           xFract="0.64173145"
                           y3="1.28997"
                           yFract="0.14380552"
                           z3="7.95767"
                           zFract="0.35175199"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67012"
                           xFract="0.64476541"
                           y3="3.48143"
                           yFract="0.3881089"
                           z3="8.10338"
                           zFract="0.35123894"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.95386"
                           xFract="0.89367926"
                           y3="1.23365"
                           yFract="0.13752698"
                           z3="8.0007"
                           zFract="0.34644741"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.25784"
                           xFract="0.89411373"
                           y3="3.4957"
                           yFract="0.38969972"
                           z3="8.19712"
                           zFract="0.34816801"/>
                     <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="8.7768"
                           xFract="0.56568304"
                           y3="5.09124"
                           yFract="0.5675701"
                           z3="6.06522"
                           zFract="0.25214415"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.08812"
                           xFract="0.56921875"
                           y3="7.31022"
                           yFract="0.81494141"
                           z3="6.16932"
                           zFract="0.24956265"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.37051"
                           xFract="0.81680929"
                           y3="5.08392"
                           yFract="0.56675407"
                           z3="6.21369"
                           zFract="0.25167249"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6608"
                           xFract="0.81725927"
                           y3="7.32186"
                           yFract="0.81623903"
                           z3="6.30869"
                           zFract="0.24869095"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.93669"
                           xFract="0.64018538"
                           y3="5.76866"
                           yFract="0.6430887"
                           z3="8.2349"
                           zFract="0.34996543"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22237"
                           xFract="0.63917796"
                           y3="8.02482"
                           yFract="0.89460483"
                           z3="8.36981"
                           zFract="0.3488485"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57296"
                           xFract="0.89531961"
                           y3="5.76325"
                           yFract="0.6424856"
                           z3="8.38722"
                           zFract="0.3495493"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83229"
                           xFract="0.89158627"
                           y3="8.02263"
                           yFract="0.89436069"
                           z3="8.43715"
                           zFract="0.34449625"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.07466"
                           xFract="0.05195311"
                           y3="2.67585"
                           yFract="0.29830306"
                           z3="9.48746"
                           zFract="0.43687443"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.60759"
                           xFract="0.55614899"
                           y3="4.96838"
                           yFract="0.5538737"
                           z3="10.03225"
                           zFract="0.43988143"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.72311"
                           xFract="0.75517922"
                           y3="6.80753"
                           yFract="0.75890166"
                           z3="10.30657"
                           zFract="0.44075405"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.93255"
                           xFract="0.21073127"
                           y3="6.53212"
                           yFract="0.72819902"
                           z3="8.91661"
                           zFract="0.3923867"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69891"
                           xFract="0.73502099"
                           y3="1.90623"
                           yFract="0.21250602"
                           z3="8.9078"
                           zFract="0.3917147"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.97073"
                           xFract="0.46524264"
                           y3="2.01536"
                           yFract="0.2246718"
                           z3="8.73511"
                           zFract="0.39126237"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                     <scalar units="unit:dalton">4173.302999999996</scalar>
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               <molecule id="calculation.position.70">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           z3="1.43209"
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
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                           y3="4.42622"
                           yFract="0.49343384"
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                           yFract="0.24343384"
                           z3="3.64797"
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                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
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                           y3="2.8362"
                           yFract="0.31617883"
                           z3="5.52331"
                           zFract="0.24894982"/>
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                           y3="0.6251"
                           yFract="0.06968598"
                           z3="5.52742"
                           zFract="0.2490774"/>
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                           y3="2.85639"
                           yFract="0.31842961"
                           z3="5.65323"
                           zFract="0.24765134"/>
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                           yFract="0.13575779"
                           z3="7.56288"
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                           y3="3.53483"
                           yFract="0.39406192"
                           z3="7.73731"
                           zFract="0.34875332"/>
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                           y3="1.26945"
                           yFract="0.14151795"
                           z3="7.71154"
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                           y3="3.52251"
                           yFract="0.39268849"
                           z3="7.83313"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
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                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
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                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           yFract="0.74343384"
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                           yFract="0.74343384"
                           z3="3.96452"
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                           yFract="0.99343384"
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                           z3="5.73955"
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                           yFract="0.81887441"
                           z3="5.8025"
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                           y3="5.08935"
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                           z3="5.83463"
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                           yFract="0.8166961"
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                           z3="7.87678"
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                           z3="8.03504"
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                     <bond atomRefs2="a51 a55" order="S"/>
                     <bond atomRefs2="a51 a53" order="S"/>
                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
                     <bond atomRefs2="a53 a58" order="S"/>
                     <bond atomRefs2="a53 a54" order="S"/>
                     <bond atomRefs2="a53 a59" order="S"/>
                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.71">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04452"
                           xFract="0.06769602"
                           y3="0.59916"
                           yFract="0.0667942"
                           z3="5.38735"
                           zFract="0.24999671"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33366"
                           xFract="0.06800318"
                           y3="2.83767"
                           yFract="0.31634271"
                           z3="5.52095"
                           zFract="0.24883751"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63692"
                           xFract="0.31701082"
                           y3="0.62218"
                           yFract="0.06936046"
                           z3="5.5305"
                           zFract="0.24922732"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.89796"
                           xFract="0.31486548"
                           y3="2.85594"
                           yFract="0.31837944"
                           z3="5.65395"
                           zFract="0.24767857"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20321"
                           xFract="0.14518821"
                           y3="1.22065"
                           yFract="0.13607774"
                           z3="7.57063"
                           zFract="0.34855609"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51499"
                           xFract="0.14353291"
                           y3="3.53391"
                           yFract="0.39395936"
                           z3="7.7366"
                           zFract="0.34873296"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80802"
                           xFract="0.39418551"
                           y3="1.27099"
                           yFract="0.14168963"
                           z3="7.71493"
                           zFract="0.3477595"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04956"
                           xFract="0.3893167"
                           y3="3.51985"
                           yFract="0.39239195"
                           z3="7.83123"
                           zFract="0.34590467"/>
                     <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="3.61779"
                           xFract="0.06701252"
                           y3="5.09083"
                           yFract="0.56752439"
                           z3="5.73894"
                           zFract="0.25164725"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.89796"
                           xFract="0.06564018"
                           y3="7.34397"
                           yFract="0.81870385"
                           z3="5.80513"
                           zFract="0.24731114"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.21734"
                           xFract="0.31859168"
                           y3="5.08552"
                           yFract="0.56693243"
                           z3="5.83919"
                           zFract="0.24888183"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.49932"
                           xFract="0.3182728"
                           y3="7.32284"
                           yFract="0.81634828"
                           z3="5.97269"
                           zFract="0.24774056"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.80272"
                           xFract="0.14349498"
                           y3="5.77618"
                           yFract="0.64392703"
                           z3="7.88281"
                           zFract="0.3481661"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.05526"
                           xFract="0.14101611"
                           y3="8.00115"
                           yFract="0.8919661"
                           z3="8.04086"
                           zFract="0.34828793"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.34014"
                           xFract="0.38910835"
                           y3="5.77015"
                           yFract="0.64325481"
                           z3="8.12244"
                           zFract="0.35215287"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.6516"
                           xFract="0.39036082"
                           y3="8.03049"
                           yFract="0.89523692"
                           z3="8.10919"
                           zFract="0.34396889"/>
                     <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="6.24093"
                           xFract="0.57058097"
                           y3="0.58878"
                           yFract="0.06563704"
                           z3="5.70291"
                           zFract="0.24989826"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52133"
                           xFract="0.56788479"
                           y3="2.86616"
                           yFract="0.31951876"
                           z3="5.8228"
                           zFract="0.24805294"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78691"
                           xFract="0.81551856"
                           y3="0.60982"
                           yFract="0.06798257"
                           z3="5.83161"
                           zFract="0.24858482"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10865"
                           xFract="0.8177914"
                           y3="2.86968"
                           yFract="0.31991117"
                           z3="6.01061"
                           zFract="0.24943649"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37013"
                           xFract="0.64033912"
                           y3="1.29821"
                           yFract="0.14472411"
                           z3="7.9719"
                           zFract="0.35243707"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6649"
                           xFract="0.64303414"
                           y3="3.50352"
                           yFract="0.39057149"
                           z3="8.09858"
                           zFract="0.35099079"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9538"
                           xFract="0.89296655"
                           y3="1.24638"
                           yFract="0.13894612"
                           z3="8.01973"
                           zFract="0.34732358"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27039"
                           xFract="0.89551789"
                           y3="3.49226"
                           yFract="0.38931623"
                           z3="8.20386"
                           zFract="0.34845533"/>
                     <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="8.77918"
                           xFract="0.56596974"
                           y3="5.09022"
                           yFract="0.56745639"
                           z3="6.03741"
                           zFract="0.25082775"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.09624"
                           xFract="0.56969047"
                           y3="7.31586"
                           yFract="0.81557015"
                           z3="6.16287"
                           zFract="0.24922568"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.38568"
                           xFract="0.81864164"
                           y3="5.07733"
                           yFract="0.56601942"
                           z3="6.20617"
                           zFract="0.25128516"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.66612"
                           xFract="0.81791347"
                           y3="7.31934"
                           yFract="0.8159581"
                           z3="6.30995"
                           zFract="0.24873921"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.95916"
                           xFract="0.64193595"
                           y3="5.77625"
                           yFract="0.64393483"
                           z3="8.18674"
                           zFract="0.34761719"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22771"
                           xFract="0.63962307"
                           y3="8.0261"
                           yFract="0.89474752"
                           z3="8.37176"
                           zFract="0.34892289"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57314"
                           xFract="0.89496217"
                           y3="5.7700"
                           yFract="0.64323809"
                           z3="8.39218"
                           zFract="0.34977137"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.82914"
                           xFract="0.89171714"
                           y3="8.01479"
                           yFract="0.89348668"
                           z3="8.45774"
                           zFract="0.34548924"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.07748"
                           xFract="0.05005832"
                           y3="2.71488"
                           yFract="0.30265411"
                           z3="9.50246"
                           zFract="0.43750835"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.71136"
                           xFract="0.56283412"
                           y3="5.02863"
                           yFract="0.56059035"
                           z3="10.03189"
                           zFract="0.4394644"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="11.92604"
                           xFract="0.76878856"
                           y3="6.9157"
                           yFract="0.77096042"
                           z3="10.3341"
                           zFract="0.44128587"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.96063"
                           xFract="0.21418251"
                           y3="6.51885"
                           yFract="0.72671969"
                           z3="8.93098"
                           zFract="0.39300538"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.69321"
                           xFract="0.73362815"
                           y3="1.92139"
                           yFract="0.21419605"
                           z3="8.9311"
                           zFract="0.39280441"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96966"
                           xFract="0.46402192"
                           y3="2.03548"
                           yFract="0.22691478"
                           z3="8.74717"
                           zFract="0.39180048"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.72">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
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                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           xFract="0.06709774"
                           y3="0.59982"
                           yFract="0.06686778"
                           z3="5.3963"
                           zFract="0.25043436"/>
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                           y3="2.84019"
                           yFract="0.31662364"
                           z3="5.51691"
                           zFract="0.24864527"/>
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                           x3="3.63703"
                           xFract="0.31729911"
                           y3="0.61718"
                           yFract="0.06880306"
                           z3="5.53576"
                           zFract="0.24948336"/>
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                           x3="4.9024"
                           xFract="0.31533743"
                           y3="2.85517"
                           yFract="0.3182936"
                           z3="5.65517"
                           zFract="0.24772457"/>
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                           x3="2.20059"
                           xFract="0.14466118"
                           y3="1.22558"
                           yFract="0.13662734"
                           z3="7.58392"
                           zFract="0.34918204"/>
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                           xFract="0.14295712"
                           y3="3.53232"
                           yFract="0.39378211"
                           z3="7.73538"
                           zFract="0.34869791"/>
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                           x3="4.81261"
                           xFract="0.39448205"
                           y3="1.27364"
                           yFract="0.14198505"
                           z3="7.72073"
                           zFract="0.34801529"/>
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                           xFract="0.38924375"
                           y3="3.51528"
                           yFract="0.39188249"
                           z3="7.82798"
                           zFract="0.34576882"/>
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                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           y3="8.91134"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           yFract="0.56776073"
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                           yFract="0.81841289"
                           z3="5.80964"
                           zFract="0.24752084"/>
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                           xFract="0.3196612"
                           y3="5.07895"
                           yFract="0.56620001"
                           z3="5.84701"
                           zFract="0.24924048"/>
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                           xFract="0.31901786"
                           y3="7.3175"
                           yFract="0.81575298"
                           z3="5.97932"
                           zFract="0.24804869"/>
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                           y3="5.7758"
                           yFract="0.64388467"
                           z3="7.89312"
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                           y3="7.99846"
                           yFract="0.89166622"
                           z3="8.05084"
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                           y3="5.76985"
                           yFract="0.64322136"
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                           xFract="0.38936725"
                           y3="8.04034"
                           yFract="0.89633499"
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                     <bond atomRefs2="a54 a55" order="S"/>
                     <bond atomRefs2="a54 a60" order="S"/>
                     <bond atomRefs2="a54 a56" order="S"/>
                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.73">
                  <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="1.03498"
                           xFract="0.06668887"
                           y3="0.60069"
                           yFract="0.06696476"
                           z3="5.40291"
                           zFract="0.25075533"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33409"
                           xFract="0.06790203"
                           y3="2.84024"
                           yFract="0.31662921"
                           z3="5.51928"
                           zFract="0.24875323"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64146"
                           xFract="0.317473"
                           y3="0.62176"
                           yFract="0.06931364"
                           z3="5.53763"
                           zFract="0.2495511"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90204"
                           xFract="0.31538593"
                           y3="2.85367"
                           yFract="0.31812638"
                           z3="5.65699"
                           zFract="0.24781392"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20151"
                           xFract="0.14440138"
                           y3="1.23186"
                           yFract="0.13732743"
                           z3="7.59215"
                           zFract="0.34955694"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50712"
                           xFract="0.14274772"
                           y3="3.53435"
                           yFract="0.39400841"
                           z3="7.73363"
                           zFract="0.3486149"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81048"
                           xFract="0.39431669"
                           y3="1.27291"
                           yFract="0.14190367"
                           z3="7.71942"
                           zFract="0.34796089"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.04892"
                           xFract="0.38962745"
                           y3="3.51314"
                           yFract="0.39164392"
                           z3="7.8329"
                           zFract="0.34599646"/>
                     <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="3.62795"
                           xFract="0.06775529"
                           y3="5.09514"
                           yFract="0.56800487"
                           z3="5.73705"
                           zFract="0.25152162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90217"
                           xFract="0.06624761"
                           y3="7.34036"
                           yFract="0.81830141"
                           z3="5.81614"
                           zFract="0.24782414"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.22856"
                           xFract="0.32024545"
                           y3="5.07527"
                           yFract="0.56578977"
                           z3="5.85141"
                           zFract="0.24944274"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.50675"
                           xFract="0.31943693"
                           y3="7.31481"
                           yFract="0.8154531"
                           z3="5.98043"
                           zFract="0.24809747"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8164"
                           xFract="0.14518607"
                           y3="5.76954"
                           yFract="0.6431868"
                           z3="7.89286"
                           zFract="0.34861157"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.06351"
                           xFract="0.14167587"
                           y3="8.00363"
                           yFract="0.89224257"
                           z3="8.05503"
                           zFract="0.34892809"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.3509"
                           xFract="0.39018511"
                           y3="5.76949"
                           yFract="0.64318123"
                           z3="8.11874"
                           zFract="0.35194847"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.65823"
                           xFract="0.39031645"
                           y3="8.04283"
                           yFract="0.89661258"
                           z3="8.11805"
                           zFract="0.34434689"/>
                     <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="6.24536"
                           xFract="0.57070599"
                           y3="0.59424"
                           yFract="0.06624572"
                           z3="5.70338"
                           zFract="0.24989852"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52151"
                           xFract="0.5682537"
                           y3="2.85983"
                           yFract="0.3188131"
                           z3="5.82213"
                           zFract="0.24803141"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77862"
                           xFract="0.81486881"
                           y3="0.60709"
                           yFract="0.06767823"
                           z3="5.84033"
                           zFract="0.24902445"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10092"
                           xFract="0.8171347"
                           y3="2.86805"
                           yFract="0.31972946"
                           z3="6.00669"
                           zFract="0.24927669"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36883"
                           xFract="0.63947434"
                           y3="1.31152"
                           yFract="0.14620791"
                           z3="7.98721"
                           zFract="0.35314045"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.67433"
                           xFract="0.64354475"
                           y3="3.51074"
                           yFract="0.39137637"
                           z3="8.10716"
                           zFract="0.35135607"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94385"
                           xFract="0.89177151"
                           y3="1.25058"
                           yFract="0.13941433"
                           z3="8.03132"
                           zFract="0.34789174"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27095"
                           xFract="0.89483124"
                           y3="3.5056"
                           yFract="0.39080337"
                           z3="8.18915"
                           zFract="0.34773787"/>
                     <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="8.77558"
                           xFract="0.5657989"
                           y3="5.08703"
                           yFract="0.56710077"
                           z3="6.02553"
                           zFract="0.25028333"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10396"
                           xFract="0.5699597"
                           y3="7.32445"
                           yFract="0.81652776"
                           z3="6.15164"
                           zFract="0.24865957"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39775"
                           xFract="0.81943411"
                           y3="5.08407"
                           yFract="0.56677079"
                           z3="6.18188"
                           zFract="0.25009381"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67161"
                           xFract="0.81822647"
                           y3="7.32326"
                           yFract="0.8163951"
                           z3="6.32168"
                           zFract="0.24926989"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96911"
                           xFract="0.64282279"
                           y3="5.7776"
                           yFract="0.64408533"
                           z3="8.14935"
                           zFract="0.3458233"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.23036"
                           xFract="0.63974262"
                           y3="8.02856"
                           yFract="0.89502176"
                           z3="8.3741"
                           zFract="0.34902147"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57399"
                           xFract="0.89479389"
                           y3="5.77451"
                           yFract="0.64374086"
                           z3="8.38427"
                           zFract="0.34938843"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83071"
                           xFract="0.89197663"
                           y3="8.01285"
                           yFract="0.89327041"
                           z3="8.48661"
                           zFract="0.34684916"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08105"
                           xFract="0.04875914"
                           y3="2.74449"
                           yFract="0.30595502"
                           z3="9.51958"
                           zFract="0.4382558"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.7797"
                           xFract="0.56769205"
                           y3="5.06011"
                           yFract="0.56409973"
                           z3="10.03247"
                           zFract="0.43924198"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.1524"
                           xFract="0.78378035"
                           y3="7.03976"
                           yFract="0.7847906"
                           z3="10.33761"
                           zFract="0.44059101"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.98279"
                           xFract="0.2168577"
                           y3="6.50925"
                           yFract="0.72564948"
                           z3="8.93525"
                           zFract="0.3931588"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.67764"
                           xFract="0.73137675"
                           y3="1.93483"
                           yFract="0.21569434"
                           z3="8.93942"
                           zFract="0.39321918"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.96149"
                           xFract="0.46259245"
                           y3="2.0470"
                           yFract="0.22819902"
                           z3="8.75869"
                           zFract="0.39234798"/>
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                  <bondArray>
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                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a2 a17" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a3 a33" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a19" order="S"/>
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                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a33" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a4 a34" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
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                     <bond atomRefs2="a5 a6" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.74">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
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                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
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                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
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                           x3="1.02849"
                           xFract="0.06597822"
                           y3="0.60219"
                           yFract="0.06713198"
                           z3="5.41441"
                           zFract="0.25131377"/>
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                           xFract="0.06811274"
                           y3="2.84031"
                           yFract="0.31663701"
                           z3="5.52341"
                           zFract="0.24894144"/>
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                           x3="3.64917"
                           xFract="0.31777626"
                           y3="0.62972"
                           yFract="0.07020102"
                           z3="5.54088"
                           zFract="0.2496688"/>
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                           x3="4.90142"
                           xFract="0.31547038"
                           y3="2.85107"
                           yFract="0.31783654"
                           z3="5.66013"
                           zFract="0.2479681"/>
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                           x3="2.20311"
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                           y3="1.24278"
                           yFract="0.13854479"
                           z3="7.60647"
                           zFract="0.35020926"/>
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                           xFract="0.1423835"
                           y3="3.53788"
                           yFract="0.39440193"
                           z3="7.73057"
                           zFract="0.34846974"/>
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                           x3="4.80677"
                           xFract="0.39402803"
                           y3="1.27165"
                           yFract="0.14176321"
                           z3="7.71715"
                           zFract="0.34786667"/>
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                           xFract="0.39029497"
                           y3="3.50944"
                           yFract="0.39123145"
                           z3="7.84145"
                           zFract="0.34639198"/>
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                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
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                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
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                           y3="6.66878"
                           yFract="0.74343384"
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                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
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                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
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                           y3="8.91134"
                           yFract="0.99343384"
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                           yFract="0.56843072"
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                           yFract="0.81810966"
                           z3="5.82745"
                           zFract="0.24835182"/>
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                           xFract="0.32125969"
                           y3="5.06886"
                           yFract="0.56507518"
                           z3="5.85904"
                           zFract="0.24979355"/>
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                           xFract="0.32016523"
                           y3="7.31012"
                           yFract="0.81493026"
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                           zFract="0.24818233"/>
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                           y3="5.75866"
                           yFract="0.6419739"
                           z3="7.8924"
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                           xFract="0.14144538"
                           y3="8.01262"
                           yFract="0.89324477"
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                           zFract="0.34924877"/>
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                           y3="5.76885"
                           yFract="0.64310988"
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                           y3="8.04716"
                           yFract="0.89709528"
                           z3="8.12867"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           y3="3.75345"
                           yFract="0.41843362"
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                     <bond atomRefs2="a58 a59" order="S"/>
                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a62 a67" order="S"/>
                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.75">
                  <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="1.02986"
                           xFract="0.06612787"
                           y3="0.60188"
                           yFract="0.06709742"
                           z3="5.41198"
                           zFract="0.25119576"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33584"
                           xFract="0.06806786"
                           y3="2.8403"
                           yFract="0.3166359"
                           z3="5.52254"
                           zFract="0.24890179"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64754"
                           xFract="0.31771199"
                           y3="0.62804"
                           yFract="0.07001373"
                           z3="5.54019"
                           zFract="0.24964377"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90155"
                           xFract="0.3154524"
                           y3="2.85162"
                           yFract="0.31789785"
                           z3="5.65947"
                           zFract="0.24793569"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20277"
                           xFract="0.1440445"
                           y3="1.24048"
                           yFract="0.13828838"
                           z3="7.60345"
                           zFract="0.3500717"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50575"
                           xFract="0.14246036"
                           y3="3.53714"
                           yFract="0.39431944"
                           z3="7.73122"
                           zFract="0.34850056"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80755"
                           xFract="0.39408844"
                           y3="1.27192"
                           yFract="0.14179331"
                           z3="7.71763"
                           zFract="0.3478866"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05269"
                           xFract="0.39015402"
                           y3="3.51022"
                           yFract="0.3913184"
                           z3="7.83965"
                           zFract="0.34630872"/>
                     <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="3.63595"
                           xFract="0.06836146"
                           y3="5.09815"
                           yFract="0.56834042"
                           z3="5.73588"
                           zFract="0.25143834"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90449"
                           xFract="0.06654739"
                           y3="7.3390"
                           yFract="0.81814979"
                           z3="5.82506"
                           zFract="0.24824029"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23394"
                           xFract="0.32104593"
                           y3="5.07022"
                           yFract="0.56522679"
                           z3="5.85743"
                           zFract="0.24971949"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51057"
                           xFract="0.32001166"
                           y3="7.31111"
                           yFract="0.81504062"
                           z3="5.98195"
                           zFract="0.24816429"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.8154"
                           xFract="0.14556587"
                           y3="5.76096"
                           yFract="0.64223031"
                           z3="7.8925"
                           zFract="0.34861181"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.0657"
                           xFract="0.14149385"
                           y3="8.01072"
                           yFract="0.89303296"
                           z3="8.06078"
                           zFract="0.34918104"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36199"
                           xFract="0.39128488"
                           y3="5.76899"
                           yFract="0.64312549"
                           z3="8.11771"
                           zFract="0.35186874"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67366"
                           xFract="0.39161807"
                           y3="8.04625"
                           yFract="0.89699384"
                           z3="8.12643"
                           zFract="0.34469177"/>
                     <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="6.24245"
                           xFract="0.57025644"
                           y3="0.59727"
                           yFract="0.0665835"
                           z3="5.70093"
                           zFract="0.24978634"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.52677"
                           xFract="0.56900816"
                           y3="2.8554"
                           yFract="0.31831924"
                           z3="5.82057"
                           zFract="0.24795007"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.77861"
                           xFract="0.81499168"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.8488"
                           zFract="0.24942756"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.09708"
                           xFract="0.81676628"
                           y3="2.8680"
                           yFract="0.31972389"
                           z3="6.0044"
                           zFract="0.24917988"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37763"
                           xFract="0.63987296"
                           y3="1.31966"
                           yFract="0.14711535"
                           z3="7.99409"
                           zFract="0.35342585"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68089"
                           xFract="0.64432048"
                           y3="3.50819"
                           yFract="0.3910921"
                           z3="8.11497"
                           zFract="0.35170964"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.9349"
                           xFract="0.89105519"
                           y3="1.2479"
                           yFract="0.13911556"
                           z3="8.03291"
                           zFract="0.34799701"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26764"
                           xFract="0.8938388"
                           y3="3.51771"
                           yFract="0.39215339"
                           z3="8.17606"
                           zFract="0.34711001"/>
                     <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="8.77628"
                           xFract="0.56605426"
                           y3="5.08365"
                           yFract="0.56672397"
                           z3="6.02665"
                           zFract="0.25033976"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10603"
                           xFract="0.56986382"
                           y3="7.32978"
                           yFract="0.81712195"
                           z3="6.15157"
                           zFract="0.24864139"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.40061"
                           xFract="0.81940403"
                           y3="5.08959"
                           yFract="0.56738616"
                           z3="6.16907"
                           zFract="0.24947235"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67447"
                           xFract="0.81826026"
                           y3="7.32763"
                           yFract="0.81688227"
                           z3="6.32633"
                           zFract="0.24947358"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96718"
                           xFract="0.64251406"
                           y3="5.7798"
                           yFract="0.64433059"
                           z3="8.13453"
                           zFract="0.34512644"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.22613"
                           xFract="0.63932262"
                           y3="8.02876"
                           yFract="0.89504406"
                           z3="8.37495"
                           zFract="0.34907342"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57548"
                           xFract="0.89508841"
                           y3="5.7718"
                           yFract="0.64343875"
                           z3="8.37637"
                           zFract="0.34901617"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.83605"
                           xFract="0.89220961"
                           y3="8.01795"
                           yFract="0.89383896"
                           z3="8.50631"
                           zFract="0.34775408"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08288"
                           xFract="0.04819969"
                           y3="2.75775"
                           yFract="0.30743325"
                           z3="9.52615"
                           zFract="0.43853815"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.80835"
                           xFract="0.56980123"
                           y3="5.0720"
                           yFract="0.56542523"
                           z3="10.02898"
                           zFract="0.4389749"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.28337"
                           xFract="0.7923673"
                           y3="7.11311"
                           yFract="0.79296764"
                           z3="10.32799"
                           zFract="0.43963701"/>
                     <atom elementType="H"
                           id="a68"
                           x3="5.99295"
                           xFract="0.21802973"
                           y3="6.50583"
                           yFract="0.72526822"
                           z3="8.93946"
                           zFract="0.3933337"/>
                     <atom elementType="H"
                           id="a69"
                           x3="8.66743"
                           xFract="0.72999664"
                           y3="1.94191"
                           yFract="0.21648362"
                           z3="8.93855"
                           zFract="0.39319579"/>
                     <atom elementType="H"
                           id="a70"
                           x3="5.95465"
                           xFract="0.46178133"
                           y3="2.0497"
                           yFract="0.22850002"
                           z3="8.76814"
                           zFract="0.39280877"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
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                     <bond atomRefs2="a60 a62" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.76">
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
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                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.03586"
                           xFract="0.06663567"
                           y3="0.60318"
                           yFract="0.06724235"
                           z3="5.41484"
                           zFract="0.25131112"/>
                     <atom elementType="Cu"
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                           x3="2.33602"
                           xFract="0.0681369"
                           y3="2.83937"
                           yFract="0.31653222"
                           z3="5.52487"
                           zFract="0.24901268"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64346"
                           xFract="0.31708048"
                           y3="0.63231"
                           yFract="0.07048975"
                           z3="5.54095"
                           zFract="0.24968425"/>
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                           id="a12"
                           x3="4.90285"
                           xFract="0.31540148"
                           y3="2.8548"
                           yFract="0.31825235"
                           z3="5.6612"
                           zFract="0.2480082"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20288"
                           xFract="0.14376193"
                           y3="1.24576"
                           yFract="0.138877"
                           z3="7.60749"
                           zFract="0.35025304"/>
                     <atom elementType="Cu"
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                           x3="3.50858"
                           xFract="0.14263008"
                           y3="3.53901"
                           yFract="0.39452791"
                           z3="7.73175"
                           zFract="0.34851426"/>
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                           id="a15"
                           x3="4.81086"
                           xFract="0.39419849"
                           y3="1.2757"
                           yFract="0.1422147"
                           z3="7.71963"
                           zFract="0.34796504"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05861"
                           xFract="0.39084012"
                           y3="3.50817"
                           yFract="0.39108987"
                           z3="7.84861"
                           zFract="0.34671752"/>
                     <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"
                           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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                           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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                           xFract="0.06884369"
                           y3="5.0981"
                           yFract="0.56833485"
                           z3="5.73011"
                           zFract="0.25115206"/>
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                           xFract="0.06643618"
                           y3="7.34149"
                           yFract="0.81842738"
                           z3="5.83143"
                           zFract="0.24853567"/>
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                           x3="6.23515"
                           xFract="0.32123176"
                           y3="5.06898"
                           yFract="0.56508856"
                           z3="5.85751"
                           zFract="0.24972184"/>
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                           xFract="0.31997741"
                           y3="7.31627"
                           yFract="0.81561586"
                           z3="5.98345"
                           zFract="0.24821887"/>
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                           id="a29"
                           x3="4.82202"
                           xFract="0.14633017"
                           y3="5.75872"
                           yFract="0.64198059"
                           z3="7.89312"
                           zFract="0.34862568"/>
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                           x3="6.07201"
                           xFract="0.14217711"
                           y3="8.0094"
                           yFract="0.89288581"
                           z3="8.06495"
                           zFract="0.34936165"/>
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                           x3="7.36226"
                           xFract="0.39104277"
                           y3="5.77382"
                           yFract="0.64366394"
                           z3="8.11953"
                           zFract="0.35194571"/>
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                           id="a32"
                           x3="8.6824"
                           xFract="0.39240016"
                           y3="8.04738"
                           yFract="0.89711981"
                           z3="8.13035"
                           zFract="0.34484949"/>
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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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                           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"
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                     <bond atomRefs2="a62 a64" order="S"/>
                     <bond atomRefs2="a62 a63" order="S"/>
                     <bond atomRefs2="a63 a67" order="S"/>
                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.77">
                  <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="1.03687"
                           xFract="0.06672108"
                           y3="0.6034"
                           yFract="0.06726687"
                           z3="5.41532"
                           zFract="0.25133047"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33605"
                           xFract="0.06814869"
                           y3="2.83921"
                           yFract="0.31651439"
                           z3="5.52526"
                           zFract="0.24903125"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64277"
                           xFract="0.31697435"
                           y3="0.63302"
                           yFract="0.0705689"
                           z3="5.54108"
                           zFract="0.24969118"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90307"
                           xFract="0.31539276"
                           y3="2.85534"
                           yFract="0.31831255"
                           z3="5.66149"
                           zFract="0.24802033"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2029"
                           xFract="0.14371499"
                           y3="1.24664"
                           yFract="0.1389751"
                           z3="7.60817"
                           zFract="0.35028358"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50905"
                           xFract="0.1426583"
                           y3="3.53932"
                           yFract="0.39456246"
                           z3="7.73184"
                           zFract="0.34851663"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81142"
                           xFract="0.39421764"
                           y3="1.27633"
                           yFract="0.14228493"
                           z3="7.71997"
                           zFract="0.3479784"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.0596"
                           xFract="0.39095525"
                           y3="3.50782"
                           yFract="0.39105085"
                           z3="7.85012"
                           zFract="0.34678645"/>
                     <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="3.64174"
                           xFract="0.06892392"
                           y3="5.0981"
                           yFract="0.56833485"
                           z3="5.72915"
                           zFract="0.2511044"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90481"
                           xFract="0.06641673"
                           y3="7.34191"
                           yFract="0.8184742"
                           z3="5.83251"
                           zFract="0.24858577"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23535"
                           xFract="0.32126275"
                           y3="5.06877"
                           yFract="0.56506515"
                           z3="5.85753"
                           zFract="0.24972256"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51361"
                           xFract="0.31997067"
                           y3="7.31714"
                           yFract="0.81571285"
                           z3="5.9837"
                           zFract="0.24822796"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82313"
                           xFract="0.14645802"
                           y3="5.75835"
                           yFract="0.64193935"
                           z3="7.89322"
                           zFract="0.34862781"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.07307"
                           xFract="0.14229179"
                           y3="8.00918"
                           yFract="0.89286128"
                           z3="8.06565"
                           zFract="0.34939196"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.36231"
                           xFract="0.39100262"
                           y3="5.77463"
                           yFract="0.64375424"
                           z3="8.11984"
                           zFract="0.35195883"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.68387"
                           xFract="0.39253115"
                           y3="8.04758"
                           yFract="0.89714211"
                           z3="8.13102"
                           zFract="0.34487651"/>
                     <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="6.2419"
                           xFract="0.57001447"
                           y3="0.60067"
                           yFract="0.06696253"
                           z3="5.69936"
                           zFract="0.24970823"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53068"
                           xFract="0.56953106"
                           y3="2.85279"
                           yFract="0.31802828"
                           z3="5.8223"
                           zFract="0.24802472"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78197"
                           xFract="0.8156902"
                           y3="0.59813"
                           yFract="0.06667938"
                           z3="5.85412"
                           zFract="0.24967994"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10065"
                           xFract="0.81709083"
                           y3="2.86837"
                           yFract="0.31976513"
                           z3="6.00233"
                           zFract="0.24907136"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.36536"
                           xFract="0.63857694"
                           y3="1.32164"
                           yFract="0.14733608"
                           z3="7.9899"
                           zFract="0.35326039"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.6835"
                           xFract="0.64457277"
                           y3="3.50819"
                           yFract="0.3910921"
                           z3="8.11884"
                           zFract="0.35188457"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.94257"
                           xFract="0.89169554"
                           y3="1.24972"
                           yFract="0.13931846"
                           z3="8.03095"
                           zFract="0.34787943"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.26658"
                           xFract="0.8932993"
                           y3="3.52558"
                           yFract="0.39303073"
                           z3="8.16716"
                           zFract="0.34668029"/>
                     <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="8.77997"
                           xFract="0.56668139"
                           y3="5.07878"
                           yFract="0.56618106"
                           z3="6.02991"
                           zFract="0.25049096"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10496"
                           xFract="0.56957436"
                           y3="7.33313"
                           yFract="0.81749541"
                           z3="6.15605"
                           zFract="0.24885012"/>
                     <atom elementType="Cu"
                           id="a59"
                           x3="11.39997"
                           xFract="0.81909117"
                           y3="5.09411"
                           yFract="0.56789005"
                           z3="6.16666"
                           zFract="0.24935302"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.67783"
                           xFract="0.8182452"
                           y3="7.33375"
                           yFract="0.81756452"
                           z3="6.32694"
                           zFract="0.24948243"/>
                     <atom elementType="Cu"
                           id="a61"
                           x3="9.96911"
                           xFract="0.6423319"
                           y3="5.78644"
                           yFract="0.64507081"
                           z3="8.13179"
                           zFract="0.34498059"/>
                     <atom elementType="Cu"
                           id="a62"
                           x3="11.2253"
                           xFract="0.63927016"
                           y3="8.02826"
                           yFract="0.89498832"
                           z3="8.37305"
                           zFract="0.34898706"/>
                     <atom elementType="Cu"
                           id="a63"
                           x3="12.57281"
                           xFract="0.89499136"
                           y3="5.7689"
                           yFract="0.64311546"
                           z3="8.36496"
                           zFract="0.34849074"/>
                     <atom elementType="Cu"
                           id="a64"
                           x3="13.8373"
                           xFract="0.89229934"
                           y3="8.01851"
                           yFract="0.89390139"
                           z3="8.52984"
                           zFract="0.34885897"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08371"
                           xFract="0.04769185"
                           y3="2.76834"
                           yFract="0.30861382"
                           z3="9.51978"
                           zFract="0.43821772"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.82426"
                           xFract="0.57117257"
                           y3="5.0750"
                           yFract="0.56575967"
                           z3="10.03139"
                           zFract="0.43903761"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.40846"
                           xFract="0.80050136"
                           y3="7.18438"
                           yFract="0.8009128"
                           z3="10.30419"
                           zFract="0.43803487"/>
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                           id="a68"
                           x3="5.99713"
                           xFract="0.21848376"
                           y3="6.50493"
                           yFract="0.72516789"
                           z3="8.93515"
                           zFract="0.39311992"/>
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                           id="a69"
                           x3="8.66544"
                           xFract="0.72949053"
                           y3="1.94756"
                           yFract="0.21711348"
                           z3="8.94382"
                           zFract="0.39344058"/>
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                           id="a70"
                           x3="5.94809"
                           xFract="0.46149651"
                           y3="2.04341"
                           yFract="0.22779881"
                           z3="8.77461"
                           zFract="0.39314326"/>
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                     <bond atomRefs2="a52 a56" order="S"/>
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                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.78">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
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                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
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                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.04313"
                           xFract="0.0673784"
                           y3="0.60246"
                           yFract="0.06716208"
                           z3="5.41036"
                           zFract="0.25108012"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33621"
                           xFract="0.06806031"
                           y3="2.84108"
                           yFract="0.31672285"
                           z3="5.52319"
                           zFract="0.24893007"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63813"
                           xFract="0.31663245"
                           y3="0.6311"
                           yFract="0.07035486"
                           z3="5.54095"
                           zFract="0.24970165"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90564"
                           xFract="0.31547904"
                           y3="2.85826"
                           yFract="0.31863807"
                           z3="5.66162"
                           zFract="0.24801417"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20375"
                           xFract="0.14402372"
                           y3="1.24256"
                           yFract="0.13852026"
                           z3="7.60329"
                           zFract="0.35005785"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.5137"
                           xFract="0.14304781"
                           y3="3.5404"
                           yFract="0.39468286"
                           z3="7.73228"
                           zFract="0.34852215"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81133"
                           xFract="0.39412231"
                           y3="1.27789"
                           yFract="0.14245884"
                           z3="7.72036"
                           zFract="0.34799444"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.05999"
                           xFract="0.39074972"
                           y3="3.5122"
                           yFract="0.39153913"
                           z3="7.85034"
                           zFract="0.34678838"/>
                     <atom elementType="Cu"
                           id="a17"
                           x3="5.1870"
                           xFract="0.16843382"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           id="a18"
                           x3="6.47529"
                           xFract="0.16843391"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
                     <atom elementType="Cu"
                           id="a19"
                           x3="7.77327"
                           xFract="0.4184344"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
                     <atom elementType="Cu"
                           id="a20"
                           x3="9.06156"
                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a21"
                           x3="6.34936"
                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
                           x3="7.63765"
                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a23"
                           x3="8.93563"
                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           x3="3.63925"
                           xFract="0.06875931"
                           y3="5.09673"
                           yFract="0.56818212"
                           z3="5.72683"
                           zFract="0.25100449"/>
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                           id="a26"
                           x3="4.90339"
                           xFract="0.06609344"
                           y3="7.34526"
                           yFract="0.81884766"
                           z3="5.83158"
                           zFract="0.24854042"/>
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                           id="a27"
                           x3="6.23481"
                           xFract="0.32102063"
                           y3="5.07219"
                           yFract="0.56544641"
                           z3="5.85442"
                           zFract="0.24957177"/>
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                           id="a28"
                           x3="7.51339"
                           xFract="0.31972727"
                           y3="7.32114"
                           yFract="0.81615876"
                           z3="5.98337"
                           zFract="0.24820636"/>
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                           id="a29"
                           x3="4.82698"
                           xFract="0.14673689"
                           y3="5.76003"
                           yFract="0.64212663"
                           z3="7.89106"
                           zFract="0.34851205"/>
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                           x3="6.07768"
                           xFract="0.14281127"
                           y3="8.00785"
                           yFract="0.89271302"
                           z3="8.06278"
                           zFract="0.34924556"/>
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                           id="a31"
                           x3="7.35959"
                           xFract="0.39068027"
                           y3="5.7757"
                           yFract="0.64387352"
                           z3="8.12019"
                           zFract="0.35198139"/>
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                           id="a32"
                           x3="8.67668"
                           xFract="0.39173007"
                           y3="8.04949"
                           yFract="0.89735503"
                           z3="8.12842"
                           zFract="0.34477147"/>
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                           x3="7.78295"
                           xFract="0.66843382"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.59037"
                           zFract="0.05000415"/>
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                           x3="9.07124"
                           xFract="0.66843391"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           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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                           xFract="0.99343372"
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               <molecule id="calculation.position.79">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           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="1.04868"
                           xFract="0.06796098"
                           y3="0.60163"
                           yFract="0.06706955"
                           z3="5.40597"
                           zFract="0.2508585"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33635"
                           xFract="0.06798166"
                           y3="2.84274"
                           yFract="0.31690791"
                           z3="5.52135"
                           zFract="0.24884014"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63403"
                           xFract="0.31633053"
                           y3="0.6294"
                           yFract="0.07016535"
                           z3="5.54083"
                           zFract="0.24971066"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90793"
                           xFract="0.31555657"
                           y3="2.86085"
                           yFract="0.31892681"
                           z3="5.66174"
                           zFract="0.2480089"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2045"
                           xFract="0.14429669"
                           y3="1.23895"
                           yFract="0.13811782"
                           z3="7.59897"
                           zFract="0.34985803"/>
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                           id="a14"
                           x3="3.51781"
                           xFract="0.14339179"
                           y3="3.54136"
                           yFract="0.39478988"
                           z3="7.73267"
                           zFract="0.34852708"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81125"
                           xFract="0.39403739"
                           y3="1.27928"
                           yFract="0.1426138"
                           z3="7.7207"
                           zFract="0.34800838"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06033"
                           xFract="0.39056713"
                           y3="3.51608"
                           yFract="0.39197168"
                           z3="7.85053"
                           zFract="0.34678988"/>
                     <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="3.63705"
                           xFract="0.06861384"
                           y3="5.09552"
                           yFract="0.56804723"
                           z3="5.72478"
                           zFract="0.2509162"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90214"
                           xFract="0.06580768"
                           y3="7.34823"
                           yFract="0.81917875"
                           z3="5.83076"
                           zFract="0.24850041"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23433"
                           xFract="0.32080598"
                           y3="5.07522"
                           yFract="0.56578419"
                           z3="5.85167"
                           zFract="0.24943843"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.5132"
                           xFract="0.31951233"
                           y3="7.32468"
                           yFract="0.8165534"
                           z3="5.98309"
                           zFract="0.24818779"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.83039"
                           xFract="0.14698377"
                           y3="5.76152"
                           yFract="0.64229274"
                           z3="7.88915"
                           zFract="0.34840967"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08176"
                           xFract="0.14327063"
                           y3="8.00668"
                           yFract="0.89258258"
                           z3="8.06024"
                           zFract="0.34911598"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35718"
                           xFract="0.39039456"
                           y3="5.77665"
                           yFract="0.64397943"
                           z3="8.1205"
                           zFract="0.35200138"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67031"
                           xFract="0.39101992"
                           y3="8.05119"
                           yFract="0.89754455"
                           z3="8.12612"
                           zFract="0.34467857"/>
                     <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"/>
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                           id="a35"
                           x3="10.36922"
                           xFract="0.9184344"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a38"
                           x3="10.2336"
                           xFract="0.74343323"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
                     <atom elementType="Cu"
                           id="a39"
                           x3="11.53158"
                           xFract="0.99343372"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a40"
                           x3="12.81986"
                           xFract="0.99343285"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           id="a41"
                           x3="6.24506"
                           xFract="0.57022719"
                           y3="0.60234"
                           yFract="0.06714871"
                           z3="5.69848"
                           zFract="0.24965483"/>
                     <atom elementType="Cu"
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                           x3="7.52812"
                           xFract="0.56911145"
                           y3="2.85589"
                           yFract="0.31837387"
                           z3="5.82721"
                           zFract="0.24825843"/>
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                           id="a43"
                           x3="8.7872"
                           xFract="0.81633403"
                           y3="0.59564"
                           yFract="0.06640179"
                           z3="5.85174"
                           zFract="0.24955679"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.10915"
                           xFract="0.81801077"
                           y3="2.8666"
                           yFract="0.31956782"
                           z3="6.00136"
                           zFract="0.24900405"/>
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                           xFract="0.63822576"
                           y3="1.31698"
                           yFract="0.14681658"
                           z3="7.97988"
                           zFract="0.35281394"/>
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                           xFract="0.64381294"
                           y3="3.50974"
                           yFract="0.39126489"
                           z3="8.11332"
                           zFract="0.35164183"/>
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                           id="a47"
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                           xFract="0.89200809"
                           y3="1.26223"
                           yFract="0.14071307"
                           z3="8.03037"
                           zFract="0.34780112"/>
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                           xFract="0.8940675"
                           y3="3.51998"
                           yFract="0.39240645"
                           z3="8.17627"
                           zFract="0.34710553"/>
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                           xFract="0.66843401"
                           y3="5.99601"
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                           zFract="0.05000395"/>
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                           xFract="0.66843411"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.0652"
                           zFract="0.05000409"/>
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                           xFract="0.91843459"
                           y3="5.99601"
                           yFract="0.66843362"
                           z3="2.0652"
                           zFract="0.05000408"/>
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                           xFract="0.91843372"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="2.22348"
                           zFract="0.05000424"/>
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                           xFract="0.74343333"
                           y3="6.66878"
                           yFract="0.74343384"
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                           xFract="0.74343343"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.28107"
                           zFract="0.15000385"/>
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                           xFract="0.99343294"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="4.28107"
                           zFract="0.15000386"/>
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                           y3="8.91134"
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                           y3="5.08149"
                           yFract="0.56648317"
                           z3="6.03022"
                           zFract="0.25050751"/>
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                           y3="7.33159"
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                           zFract="0.24885296"/>
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                           y3="5.09312"
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                           zFract="0.24991731"/>
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                           zFract="0.24926892"/>
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                     <bond atomRefs2="a50 a52" order="S"/>
                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
                     <bond atomRefs2="a59 a63" order="S"/>
                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.80">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.0483"
                           xFract="0.06786871"
                           y3="0.60263"
                           yFract="0.06718103"
                           z3="5.4018"
                           zFract="0.25066132"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.33894"
                           xFract="0.06812874"
                           y3="2.8446"
                           yFract="0.31711526"
                           z3="5.5215"
                           zFract="0.24883663"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.63796"
                           xFract="0.31652994"
                           y3="0.63265"
                           yFract="0.07052766"
                           z3="5.53824"
                           zFract="0.24957178"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.90805"
                           xFract="0.31561982"
                           y3="2.85992"
                           yFract="0.31882313"
                           z3="5.66146"
                           zFract="0.2479969"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.20653"
                           xFract="0.14448736"
                           y3="1.23905"
                           yFract="0.13812897"
                           z3="7.59279"
                           zFract="0.34956062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52312"
                           xFract="0.14376959"
                           y3="3.5438"
                           yFract="0.39506189"
                           z3="7.73118"
                           zFract="0.34843743"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81036"
                           xFract="0.39393414"
                           y3="1.27959"
                           yFract="0.14264836"
                           z3="7.71831"
                           zFract="0.34789775"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06103"
                           xFract="0.39069421"
                           y3="3.51501"
                           yFract="0.39185239"
                           z3="7.85348"
                           zFract="0.34692874"/>
                     <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="3.63679"
                           xFract="0.06853595"
                           y3="5.09647"
                           yFract="0.56815314"
                           z3="5.72242"
                           zFract="0.25080409"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90275"
                           xFract="0.06583055"
                           y3="7.34888"
                           yFract="0.81925121"
                           z3="5.82779"
                           zFract="0.24835753"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23347"
                           xFract="0.32044463"
                           y3="5.08023"
                           yFract="0.56634271"
                           z3="5.8482"
                           zFract="0.24926894"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51253"
                           xFract="0.31950087"
                           y3="7.32372"
                           yFract="0.81644638"
                           z3="5.97892"
                           zFract="0.24799471"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82675"
                           xFract="0.14655583"
                           y3="5.76289"
                           yFract="0.64244546"
                           z3="7.88169"
                           zFract="0.34806615"/>
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                           id="a30"
                           x3="6.08176"
                           xFract="0.14309182"
                           y3="8.0099"
                           yFract="0.89294155"
                           z3="8.05489"
                           zFract="0.34885836"/>
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                           id="a31"
                           x3="7.36053"
                           xFract="0.3907567"
                           y3="5.77596"
                           yFract="0.6439025"
                           z3="8.12133"
                           zFract="0.352032"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67163"
                           xFract="0.39128134"
                           y3="8.04878"
                           yFract="0.89727588"
                           z3="8.12582"
                           zFract="0.34466464"/>
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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"
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                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                           x3="2.61043"
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                           zFract="0.05000401"/>
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                           z3="1.59037"
                           zFract="0.05000413"/>
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                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
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                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
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                           id="a7"
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                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
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                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
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                           y3="0.60332"
                           yFract="0.06725796"
                           z3="5.39892"
                           zFract="0.25052512"/>
                     <atom elementType="Cu"
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                           y3="2.84589"
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                           z3="5.5216"
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                           xFract="0.31666696"
                           y3="0.6349"
                           yFract="0.07077849"
                           z3="5.53644"
                           zFract="0.24947533"/>
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                           yFract="0.31875067"
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                           y3="1.23912"
                           yFract="0.13813677"
                           z3="7.58852"
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                           xFract="0.14403147"
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                           z3="7.73015"
                           zFract="0.34837542"/>
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                           xFract="0.39386103"
                           y3="1.27981"
                           yFract="0.14267288"
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                           zFract="0.34702476"/>
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                           yFract="0.66843362"
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                           zFract="0.05000415"/>
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                           yFract="0.91843362"
                           z3="1.74864"
                           zFract="0.05000381"/>
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                           yFract="0.66843362"
                           z3="1.74864"
                           zFract="0.0500038"/>
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                           id="a20"
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                           xFract="0.41843449"
                           y3="8.23857"
                           yFract="0.91843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
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                           xFract="0.24343314"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
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                           id="a22"
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                           xFract="0.24343323"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="3.96452"
                           zFract="0.15000404"/>
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                           xFract="0.49343372"
                           y3="6.66878"
                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           id="a24"
                           x3="10.22391"
                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
                           zFract="0.1500042"/>
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                           xFract="0.06848246"
                           y3="5.09712"
                           yFract="0.5682256"
                           z3="5.72079"
                           zFract="0.25072667"/>
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                           x3="4.90317"
                           xFract="0.06584616"
                           y3="7.34933"
                           yFract="0.81930138"
                           z3="5.82574"
                           zFract="0.24825891"/>
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                           xFract="0.32019546"
                           y3="5.08369"
                           yFract="0.56672843"
                           z3="5.8458"
                           zFract="0.2491517"/>
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                           id="a28"
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                           xFract="0.31949402"
                           y3="7.32306"
                           yFract="0.81637281"
                           z3="5.97604"
                           zFract="0.24786132"/>
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                           yFract="0.64255137"
                           z3="7.87654"
                           zFract="0.34782898"/>
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                           y3="8.01212"
                           yFract="0.89318903"
                           z3="8.0512"
                           zFract="0.34868064"/>
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                           y3="5.77549"
                           yFract="0.64385011"
                           z3="8.1219"
                           zFract="0.35205296"/>
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                           xFract="0.39146149"
                           y3="8.04712"
                           yFract="0.89709082"
                           z3="8.12562"
                           zFract="0.34465536"/>
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                           y3="1.51089"
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                           z3="1.59037"
                           zFract="0.05000415"/>
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                           xFract="0.66843391"
                           y3="3.75345"
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                           z3="1.74864"
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                           y3="1.51089"
                           yFract="0.16843362"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           z3="3.80624"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.24343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           z3="4.1228"
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                           y3="0.60414"
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                           z3="5.69329"
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                           yFract="0.31868378"
                           z3="5.82689"
                           zFract="0.2482278"/>
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                           xFract="0.81657227"
                           y3="0.60162"
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                           zFract="0.24943595"/>
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                           xFract="0.81831127"
                           y3="2.86796"
                           yFract="0.31971943"
                           z3="6.00169"
                           zFract="0.24900612"/>
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                           z3="7.97429"
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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"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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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 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
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                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.82">
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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="1.04819"
                           xFract="0.0677037"
                           y3="0.60541"
                           yFract="0.06749095"
                           z3="5.39557"
                           zFract="0.25036325"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34163"
                           xFract="0.06818552"
                           y3="2.84826"
                           yFract="0.31752328"
                           z3="5.5230"
                           zFract="0.24889348"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64591"
                           xFract="0.31719347"
                           y3="0.63454"
                           yFract="0.07073835"
                           z3="5.53427"
                           zFract="0.24935849"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91119"
                           xFract="0.31586781"
                           y3="2.86092"
                           yFract="0.31893461"
                           z3="5.66105"
                           zFract="0.24796684"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21199"
                           xFract="0.14485411"
                           y3="1.24195"
                           yFract="0.13845226"
                           z3="7.58241"
                           zFract="0.34905061"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52658"
                           xFract="0.14389025"
                           y3="3.54765"
                           yFract="0.39549109"
                           z3="7.72807"
                           zFract="0.34827438"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81337"
                           xFract="0.39432617"
                           y3="1.27777"
                           yFract="0.14244546"
                           z3="7.71444"
                           zFract="0.34770963"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06384"
                           xFract="0.39116186"
                           y3="3.51148"
                           yFract="0.39145887"
                           z3="7.85587"
                           zFract="0.34703921"/>
                     <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="3.63519"
                           xFract="0.06823413"
                           y3="5.09912"
                           yFract="0.56844856"
                           z3="5.71759"
                           zFract="0.25057655"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90361"
                           xFract="0.06585537"
                           y3="7.34993"
                           yFract="0.81936827"
                           z3="5.82109"
                           zFract="0.24803739"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23499"
                           xFract="0.3205749"
                           y3="5.08053"
                           yFract="0.56637615"
                           z3="5.8478"
                           zFract="0.24924519"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51327"
                           xFract="0.31960073"
                           y3="7.32321"
                           yFract="0.81638953"
                           z3="5.97522"
                           zFract="0.24781898"/>
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                           id="a29"
                           x3="4.82839"
                           xFract="0.14648724"
                           y3="5.76698"
                           yFract="0.64290142"
                           z3="7.87391"
                           zFract="0.34768776"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08137"
                           xFract="0.14307134"
                           y3="8.00959"
                           yFract="0.89290699"
                           z3="8.04767"
                           zFract="0.34851958"/>
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                           id="a31"
                           x3="7.35544"
                           xFract="0.39012363"
                           y3="5.7785"
                           yFract="0.64418566"
                           z3="8.12361"
                           zFract="0.35214994"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67712"
                           xFract="0.3919503"
                           y3="8.04629"
                           yFract="0.8969983"
                           z3="8.12455"
                           zFract="0.34459308"/>
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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="6.24574"
                           xFract="0.57018297"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.69074"
                           zFract="0.24928462"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53381"
                           xFract="0.56927608"
                           y3="2.86283"
                           yFract="0.31914754"
                           z3="5.82469"
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                           z3="3.64797"
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                           z3="3.80624"
                           zFract="0.15000389"/>
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                           z3="5.66098"
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                           z3="7.58057"
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                           z3="7.71377"
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                           z3="7.85597"
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                           z3="1.90692"
                           zFract="0.05000394"/>
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                           yFract="0.74343384"
                           z3="3.80624"
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                           xFract="0.24343323"
                           y3="8.91134"
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                           z3="3.96452"
                           zFract="0.15000404"/>
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                           yFract="0.74343384"
                           z3="3.96452"
                           zFract="0.15000403"/>
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                           xFract="0.49343285"
                           y3="8.91134"
                           yFract="0.99343384"
                           z3="4.1228"
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                           xFract="0.06815828"
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                           z3="5.71663"
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                           xFract="0.06585891"
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                           z3="5.81968"
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                           y3="5.07957"
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                           zFract="0.24927324"/>
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                           z3="1.74864"
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                           z3="1.74864"
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                           xFract="0.91843449"
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
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                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a63" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 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.84">
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                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
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                  <atomArray>
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                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
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                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           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="1.05119"
                           xFract="0.06794094"
                           y3="0.60636"
                           yFract="0.06759685"
                           z3="5.39305"
                           zFract="0.25023419"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34173"
                           xFract="0.06812355"
                           y3="2.84955"
                           yFract="0.31766709"
                           z3="5.52235"
                           zFract="0.24886039"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6479"
                           xFract="0.3174608"
                           y3="0.63319"
                           yFract="0.07058785"
                           z3="5.53321"
                           zFract="0.24930503"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91306"
                           xFract="0.31590308"
                           y3="2.86354"
                           yFract="0.31922669"
                           z3="5.66066"
                           zFract="0.24793868"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21668"
                           xFract="0.14523528"
                           y3="1.24325"
                           yFract="0.13859718"
                           z3="7.57781"
                           zFract="0.34881802"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52477"
                           xFract="0.14361367"
                           y3="3.54948"
                           yFract="0.3956951"
                           z3="7.72661"
                           zFract="0.34820771"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81759"
                           xFract="0.39481961"
                           y3="1.27623"
                           yFract="0.14227379"
                           z3="7.71209"
                           zFract="0.34758923"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06579"
                           xFract="0.39143366"
                           y3="3.50998"
                           yFract="0.39129165"
                           z3="7.85427"
                           zFract="0.34696065"/>
                     <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="3.63449"
                           xFract="0.06804874"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.71669"
                           zFract="0.25053259"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90429"
                           xFract="0.0658739"
                           y3="7.35078"
                           yFract="0.81946302"
                           z3="5.81832"
                           zFract="0.2479034"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.2374"
                           xFract="0.32104832"
                           y3="5.0762"
                           yFract="0.56589344"
                           z3="5.85098"
                           zFract="0.2493954"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51493"
                           xFract="0.31969455"
                           y3="7.32441"
                           yFract="0.8165233"
                           z3="5.97758"
                           zFract="0.24792346"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82682"
                           xFract="0.14644598"
                           y3="5.76499"
                           yFract="0.64267957"
                           z3="7.87001"
                           zFract="0.34751173"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08443"
                           xFract="0.14310447"
                           y3="8.01432"
                           yFract="0.89343429"
                           z3="8.04271"
                           zFract="0.34826899"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35438"
                           xFract="0.39001061"
                           y3="5.77869"
                           yFract="0.64420684"
                           z3="8.12475"
                           zFract="0.35220643"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67871"
                           xFract="0.39203237"
                           y3="8.04758"
                           yFract="0.89714211"
                           z3="8.12396"
                           zFract="0.34455852"/>
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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"/>
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                           id="a36"
                           x3="11.65751"
                           xFract="0.91843449"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.90692"
                           zFract="0.05000394"/>
                     <atom elementType="Cu"
                           id="a37"
                           x3="8.94531"
                           xFract="0.74343314"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.80624"
                           zFract="0.1500039"/>
                     <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="6.24849"
                           xFract="0.57041826"
                           y3="0.60487"
                           yFract="0.06743075"
                           z3="5.68881"
                           zFract="0.24918477"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53487"
                           xFract="0.56924361"
                           y3="2.86526"
                           yFract="0.31941843"
                           z3="5.82281"
                           zFract="0.24801585"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.78897"
                           xFract="0.81599201"
                           y3="0.60488"
                           yFract="0.06743186"
                           z3="5.84245"
                           zFract="0.24909823"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.1131"
                           xFract="0.81788393"
                           y3="2.87576"
                           yFract="0.32058897"
                           z3="5.99998"
                           zFract="0.24891229"/>
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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"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a53 a54" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
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                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a63 a64" order="S"/>
                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
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                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.86">
                  <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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                           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="1.05207"
                           xFract="0.0680038"
                           y3="0.60676"
                           yFract="0.06764145"
                           z3="5.3916"
                           zFract="0.25016261"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34129"
                           xFract="0.06808268"
                           y3="2.84952"
                           yFract="0.31766374"
                           z3="5.52092"
                           zFract="0.24879428"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64757"
                           xFract="0.31738337"
                           y3="0.63401"
                           yFract="0.07067927"
                           z3="5.53308"
                           zFract="0.24929848"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9113"
                           xFract="0.31575405"
                           y3="2.86316"
                           yFract="0.31918433"
                           z3="5.66042"
                           zFract="0.24793308"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21777"
                           xFract="0.14526401"
                           y3="1.24463"
                           yFract="0.13875103"
                           z3="7.57878"
                           zFract="0.3488583"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52441"
                           xFract="0.1436605"
                           y3="3.54801"
                           yFract="0.39553122"
                           z3="7.72677"
                           zFract="0.34821875"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81798"
                           xFract="0.39481178"
                           y3="1.27705"
                           yFract="0.1423652"
                           z3="7.7110"
                           zFract="0.34753534"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06597"
                           xFract="0.39144217"
                           y3="3.51014"
                           yFract="0.39130949"
                           z3="7.85367"
                           zFract="0.34693157"/>
                     <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="3.63543"
                           xFract="0.0681396"
                           y3="5.10124"
                           yFract="0.5686849"
                           z3="5.71652"
                           zFract="0.25052187"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90581"
                           xFract="0.06601861"
                           y3="7.35082"
                           yFract="0.81946748"
                           z3="5.8196"
                           zFract="0.2479593"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23757"
                           xFract="0.32097868"
                           y3="5.07775"
                           yFract="0.56606624"
                           z3="5.85023"
                           zFract="0.24935696"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51513"
                           xFract="0.31976164"
                           y3="7.32355"
                           yFract="0.81642743"
                           z3="5.97812"
                           zFract="0.24794978"/>
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                           id="a29"
                           x3="4.82684"
                           xFract="0.14643903"
                           y3="5.76515"
                           yFract="0.64269741"
                           z3="7.87093"
                           zFract="0.34755478"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08519"
                           xFract="0.14319459"
                           y3="8.01402"
                           yFract="0.89340085"
                           z3="8.04229"
                           zFract="0.34824749"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35469"
                           xFract="0.3900378"
                           y3="5.77874"
                           yFract="0.64421242"
                           z3="8.12558"
                           zFract="0.35224459"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67893"
                           xFract="0.39203586"
                           y3="8.0479"
                           yFract="0.89717778"
                           z3="8.12473"
                           zFract="0.34459365"/>
                     <atom elementType="Cu"
                           id="a33"
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                           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"/>
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                           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"/>
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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="6.24817"
                           xFract="0.57036734"
                           y3="0.60523"
                           yFract="0.06747088"
                           z3="5.68862"
                           zFract="0.24917613"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53508"
                           xFract="0.56934665"
                           y3="2.86377"
                           yFract="0.31925233"
                           z3="5.82309"
                           zFract="0.24803093"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79126"
                           xFract="0.81620727"
                           y3="0.60499"
                           yFract="0.06744413"
                           z3="5.84173"
                           zFract="0.24905749"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11365"
                           xFract="0.81793931"
                           y3="2.87572"
                           yFract="0.32058451"
                           z3="5.99983"
                           zFract="0.2489037"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37426"
                           xFract="0.63980431"
                           y3="1.31503"
                           yFract="0.1465992"
                           z3="7.9636"
                           zFract="0.35200572"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68345"
                           xFract="0.64469955"
                           y3="3.50582"
                           yFract="0.39082789"
                           z3="8.11152"
                           zFract="0.35154354"/>
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                     <bond atomRefs2="a50 a51" order="S"/>
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                     <bond atomRefs2="a51 a55" order="S"/>
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                     <bond atomRefs2="a51 a52" order="S"/>
                     <bond atomRefs2="a52 a55" order="S"/>
                     <bond atomRefs2="a52 a54" order="S"/>
                     <bond atomRefs2="a52 a56" order="S"/>
                     <bond atomRefs2="a53 a55" order="S"/>
                     <bond atomRefs2="a53 a60" order="S"/>
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                     <bond atomRefs2="a55 a60" order="S"/>
                     <bond atomRefs2="a55 a56" order="S"/>
                     <bond atomRefs2="a57 a61" order="S"/>
                     <bond atomRefs2="a57 a59" order="S"/>
                     <bond atomRefs2="a57 a58" order="S"/>
                     <bond atomRefs2="a58 a61" order="S"/>
                     <bond atomRefs2="a58 a60" order="S"/>
                     <bond atomRefs2="a58 a62" order="S"/>
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                     <bond atomRefs2="a59 a61" order="S"/>
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                     <bond atomRefs2="a59 a60" order="S"/>
                     <bond atomRefs2="a60 a64" order="S"/>
                     <bond atomRefs2="a60 a62" order="S"/>
                     <bond atomRefs2="a60 a63" order="S"/>
                     <bond atomRefs2="a61 a62" order="S"/>
                     <bond atomRefs2="a61 a66" order="S"/>
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                     <bond atomRefs2="a64 a67" order="S"/>
                  </bondArray>
                  <formula concise="H3Cl3Cu64">
                     <atomArray count="3 3 64" elementType="H Cl Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">4173.302999999996</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.88">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">10.364410710831562</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">10.364412581405663</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
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                           id="a1"
                           x3="2.61043"
                           xFract="0.16843459"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.16843372"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.4184342"
                           y3="1.51089"
                           yFract="0.16843362"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.4184343"
                           y3="3.75345"
                           yFract="0.41843362"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.24343294"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.24343304"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.49343352"
                           y3="2.18366"
                           yFract="0.24343384"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.49343362"
                           y3="4.42622"
                           yFract="0.49343384"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05326"
                           xFract="0.06809995"
                           y3="0.6071"
                           yFract="0.06767935"
                           z3="5.39133"
                           zFract="0.25014588"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.34044"
                           xFract="0.06795776"
                           y3="2.85029"
                           yFract="0.31774958"
                           z3="5.51977"
                           zFract="0.24874123"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64723"
                           xFract="0.31734328"
                           y3="0.63414"
                           yFract="0.07069376"
                           z3="5.53319"
                           zFract="0.24930443"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.91021"
                           xFract="0.31563425"
                           y3="2.86342"
                           yFract="0.31921331"
                           z3="5.66013"
                           zFract="0.24792211"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.21844"
                           xFract="0.14530545"
                           y3="1.24505"
                           yFract="0.13879785"
                           z3="7.57909"
                           zFract="0.34887028"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52512"
                           xFract="0.14375579"
                           y3="3.54753"
                           yFract="0.39547771"
                           z3="7.72624"
                           zFract="0.34819251"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82031"
                           xFract="0.39498092"
                           y3="1.27806"
                           yFract="0.14247779"
                           z3="7.71029"
                           zFract="0.34749345"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.06586"
                           xFract="0.39139489"
                           y3="3.5108"
                           yFract="0.39138306"
                           z3="7.85221"
                           zFract="0.34686195"/>
                     <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="3.6369"
                           xFract="0.06828003"
                           y3="5.10127"
                           yFract="0.56868824"
                           z3="5.7173"
                           zFract="0.25055435"/>
                     <atom elementType="Cu"
                           id="a26"
                           x3="4.90785"
                           xFract="0.06621192"
                           y3="7.35089"
                           yFract="0.81947529"
                           z3="5.82016"
                           zFract="0.2479797"/>
                     <atom elementType="Cu"
                           id="a27"
                           x3="6.23782"
                           xFract="0.3209412"
                           y3="5.07886"
                           yFract="0.56618998"
                           z3="5.84943"
                           zFract="0.24931667"/>
                     <atom elementType="Cu"
                           id="a28"
                           x3="7.51647"
                           xFract="0.31990672"
                           y3="7.32327"
                           yFract="0.81639622"
                           z3="5.97827"
                           zFract="0.24795345"/>
                     <atom elementType="Cu"
                           id="a29"
                           x3="4.82691"
                           xFract="0.14646579"
                           y3="5.76479"
                           yFract="0.64265728"
                           z3="7.87214"
                           zFract="0.34761224"/>
                     <atom elementType="Cu"
                           id="a30"
                           x3="6.08618"
                           xFract="0.14324586"
                           y3="8.01482"
                           yFract="0.89349003"
                           z3="8.04175"
                           zFract="0.34821784"/>
                     <atom elementType="Cu"
                           id="a31"
                           x3="7.35489"
                           xFract="0.39006491"
                           y3="5.7786"
                           yFract="0.64419681"
                           z3="8.12669"
                           zFract="0.35229658"/>
                     <atom elementType="Cu"
                           id="a32"
                           x3="8.67973"
                           xFract="0.39207654"
                           y3="8.04856"
                           yFract="0.89725136"
                           z3="8.12537"
                           zFract="0.34462042"/>
                     <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"/>
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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="6.24842"
                           xFract="0.57041205"
                           y3="0.60486"
                           yFract="0.06742963"
                           z3="5.68873"
                           zFract="0.24918122"/>
                     <atom elementType="Cu"
                           id="a42"
                           x3="7.53547"
                           xFract="0.56942655"
                           y3="2.86301"
                           yFract="0.3191676"
                           z3="5.82283"
                           zFract="0.24801882"/>
                     <atom elementType="Cu"
                           id="a43"
                           x3="8.79353"
                           xFract="0.8164639"
                           y3="0.60432"
                           yFract="0.06736943"
                           z3="5.84097"
                           zFract="0.24901623"/>
                     <atom elementType="Cu"
                           id="a44"
                           x3="10.11445"
                           xFract="0.81794445"
                           y3="2.87702"
                           yFract="0.32072943"
                           z3="5.99975"
                           zFract="0.24889545"/>
                     <atom elementType="Cu"
                           id="a45"
                           x3="7.37538"
                           xFract="0.63997477"
                           y3="1.31391"
                           yFract="0.14647434"
                           z3="7.96072"
                           zFract="0.35186857"/>
                     <atom elementType="Cu"
                           id="a46"
                           x3="8.68423"
                           xFract="0.64476051"
                           y3="3.50608"
                           yFract="0.39085688"
                           z3="8.11132"
                           zFract="0.35153143"/>
                     <atom elementType="Cu"
                           id="a47"
                           x3="9.97071"
                           xFract="0.89372987"
                           y3="1.26207"
                           yFract="0.14069523"
                           z3="8.00787"
                           zFract="0.34668939"/>
                     <atom elementType="Cu"
                           id="a48"
                           x3="11.27646"
                           xFract="0.89407498"
                           y3="3.52881"
                           yFract="0.39339081"
                           z3="8.18086"
                           zFract="0.34729234"/>
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                           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="8.78369"
                           xFract="0.56649622"
                           y3="5.08859"
                           yFract="0.56727468"
                           z3="6.04575"
                           zFract="0.25121069"/>
                     <atom elementType="Cu"
                           id="a58"
                           x3="10.10412"
                           xFract="0.56980802"
                           y3="7.32746"
                           yFract="0.81686332"
                           z3="6.1645"
                           zFract="0.24926042"/>
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                           id="a59"
                           x3="11.39099"
                           xFract="0.81791881"
                           y3="5.09959"
                           yFract="0.56850095"
                           z3="6.18943"
                           zFract="0.25044337"/>
                     <atom elementType="Cu"
                           id="a60"
                           x3="12.6820"
                           xFract="0.81838341"
                           y3="7.33852"
                           yFract="0.81809628"
                           z3="6.31369"
                           zFract="0.2488377"/>
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                           id="a61"
                           x3="9.96334"
                           xFract="0.6414293"
                           y3="5.79265"
                           yFract="0.6457631"
                           z3="8.19043"
                           zFract="0.34775172"/>
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                           id="a62"
                           x3="11.23536"
                           xFract="0.64031924"
                           y3="8.02688"
                           yFract="0.89483447"
                           z3="8.3544"
                           zFract="0.348081"/>
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                           x3="12.57463"
                           xFract="0.89462975"
                           y3="5.77858"
                           yFract="0.64419458"
                           z3="8.35285"
                           zFract="0.34789835"/>
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                           id="a64"
                           x3="13.85586"
                           xFract="0.8936192"
                           y3="8.02705"
                           yFract="0.89485343"
                           z3="8.50605"
                           zFract="0.34766947"/>
                     <atom elementType="Cl"
                           id="a65"
                           x3="2.08314"
                           xFract="0.04886121"
                           y3="2.74629"
                           yFract="0.30615569"
                           z3="9.49855"
                           zFract="0.43725521"/>
                     <atom elementType="Cl"
                           id="a66"
                           x3="8.74692"
                           xFract="0.56659192"
                           y3="5.02286"
                           yFract="0.55994711"
                           z3="10.04894"
                           zFract="0.44017533"/>
                     <atom elementType="Cl"
                           id="a67"
                           x3="12.42725"
                           xFract="0.80202837"
                           y3="7.18959"
                           yFract="0.80149361"
                           z3="10.29411"
                           zFract="0.43749668"/>
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                           x3="5.97286"
                           xFract="0.21501765"
                           y3="6.5251"
                           yFract="0.72741643"
                           z3="8.91838"
                           zFract="0.39236557"/>
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                           xFract="0.73342477"
                           y3="1.92366"
                           yFract="0.21444911"
                           z3="8.91656"
                           zFract="0.39211737"/>
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                           xFract="0.46506377"
                           y3="2.01597"
                           yFract="0.22473981"
                           z3="8.76439"
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                            dictRef="cc:freeEnergy"
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                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
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                  <bond atomRefs2="a51 a52" order="S"/>
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                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
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                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
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                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
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                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
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                  <bond atomRefs2="a61 a62" order="S"/>
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                  <bond atomRefs2="a64 a67" order="S"/>
               </bondArray>
               <formula concise="H3Cl3Cu64">
                  <atomArray count="3 3 64" elementType="H Cl Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">4173.302999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
